A Scrolling History of Computational Chemistry
Allen B. Richon
Introduction
While there were several papers detailing the use of computers in chemistry during the 1960s and 1970s, the first companies organized to address the new areas of chemical databases and molecular modeling were Molecular Design, Ltd. (1978) and Tripos Associates, Inc. (1979) respectively. As the chart below demonstrates, the market grew and evolved continuously since this period and currently is comprised of approximately 20 companies (A horizontal scrolling history and a vertical scrolling history also are available).
There have been several individuals who have contributed to this history and who have corrected some of my mistakes. The author especially wishes to acknowledge Bruce Gelin and Phil Westmoreland for their contributions. If you have logos for any of the companies listed, especially those that were used in the company's early history, I would appreciate hearing from you!
 | 1925 | |
1. Publications
- Heisenberg publishes his first paper on quantum mechanics (Z. Phys., 1925, 33, 879).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| 1926 | |
1. Publications
- Schrödinger publishes his first paper on the theory of quantum mechanics (Ann. Phys., 1926, 79, 361).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| 1931 | |
1. Publications
- Pi electron theory postulated by Hückel (Z. Phys., 1931, 70, 204).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| 1943 | |
1. Publications
2. Software & Hardware
- The first computer, the ENIAC (Electronic Numberical Integrator and Computer) is built for the US Army Ordance Department.
3. Computational Chemistry Companies
4. Summary
| 1946 | |
1. Publications
- Westheimer reports the calculation of racemization ratios for ortho-bibromobiphenyls (J. Chem. Phys., 1946, 14, 733).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| 1950 | |
1. Publications
- Roothaan publishes the description of the linear combination of atomic orbitals -molecular orbital - self consistent field (LCAO-MO-SCF) method.
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| 1951 | |
1. Publications
2. Software & Hardware
- The first UNIVAC (Universal Automatic Computer) is delivered to the Census Bureau
3. Computational Chemistry Companies
4. Summary
| 1953 | |
1. Publications
- Details of the Pariser - Pople - Parr theory are published (J. Chem. Phys., 1953, 21, 466; J. Chem. Phys., 1953, 21 767).
- Metropolis and co-workers describe the application of the Monte Carlo method of simulation to physical chemistry problems (J. Chem. Phys., 1953, 1087, 21).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| 1955 | |
1. Publications
- Scherr reports the first ab initio calculation for a large system, N2.
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| 1957 | |
1. Publications
- Pople publishes details on the application of self-consistent molecular orbital methods to pi electrons (J. Phys. Chem., 1957, 61, 6).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| 1958 | |
1. Publications
2. Software & Hardware
- The first integrated circuit board is constructed by Jack Kilby at Texas Instruments.
- The Advanced Research Projects Agency (ARPA) is formed.
3. Computational Chemistry Companies
4. Summary
| 1961 | |
1. Publications
- Hendrickson publishes the results of calculations of relative conformational stabilities of cyclohexane (J. Amer. Chem. Soc., 1961, 83, 5537).
- Leonard Kleinrock (MIT) publishes the first paper on packet switching.
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| 1963 | |
1. Publications
2. Software & Hardware
- Quantum Chemistry Program Exchange (QCPE) formed at Indiana University to distribute quantum chemistry codes.
3. Computational Chemistry Companies
4. Summary
| 1964 | |
1. Publications
- Hansch and Fujita describe a new approach to analyzing drug actions: QSAR, a quantitative structure activity relationship (Hansch, C and Fujita, T., J. Amer. Chem. Soc., 1964, 86, 1616)
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| 1965 | |
1. Publications
- Pople, et. al. publish the CNDO method (Pople, J.A.; Santry, D.P.; Segal, G.A.; J. Chem. Phys.,1965, 43: S129).
- The Morgan algorithm is published (Morgan, H.L., "The Generation of Unique Machine Description for Chemical Structures - A Technique Developed at Chemical Abstracts Services", J. Chem. Doc.,1965, 5, 107-113)
2. Software & Hardware
- The ORTEP program is announced (Johnson, C.; ORNL-3794, 1965, UC-4 Chemistry. Oak Ridge, Tennessee).
- The Chemical Information Program, designed to build a chemical registration and storage system, was initiated at Chemical Abstracts Service.
3. Computational Chemistry Companies
4. Summary
| 1966 | |
1. Publications
- Cyrus Levinthal, et. al. publish paper on the use of molecular graphics and computer simulation (Levinthal, C.; Scientific American, 1966, 214: 42).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| 1967 | |
1. Publications
- The first paper proposing ARPANET is published by Larry Roberts at the DOD's Advanced Research Projects Agency (ARPA)
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| 1969 | |
1. Publications
E.J. Corey and Todd Wipke publish details for the Computer-Assisted Organic Synthesis Planning (CASP) program (Corey, E.J.; Wipke, W.T.; Science, 1969, 166: 178).
Levitt and Lifson report the use of force fields to refine protein conformations derived from experimental data (Michael Levitt and Shneior Lifson; J. Mol. Biol., 1969, 46, 269-279).
2. Software & Hardware
The ARPANET is created by linking computers at Stanford, UCLA, UCSB and Utah.
Ken Thompson, Dennis Ritchie and Joseph Ossanna develop a new operating system, UNIX, for the DEC PDP-7.
Dennis Ritchie and Brian Kernighan create c at Bell Labs.
3. Computational Chemistry Companies
4. Summary
| 1970 | |
1. Publications
- Warshel and Lifson publish a description of the Consistent Force Field (Warshal, A.; Lifson, S.; J. Chem. Phys., 1970, 53: 582-594).
2. Software & Hardware
- Boeing announces the maiden voyage of the 747
3. Computational Chemistry Companies
4. Summary
| 1971 | |
1. Publications
- Hendrickson describes a computer assisted synthesis program (Hendrickson, J.B., J. Amer. Chem. Soc., 1971, 93, 6847).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| 1972 | |
1. Publications
Garland Marshall, et. al. publish a description of the MMS-X program (Marshall, G.R.; Beitch, J.; Ellis, R.A.; Fritsch, J.M.; Diabetes, 1972, 21, Suppl. 2: 506).
The Cambridge Bibliographic file is described (Kennard, O.; Watson, D.G.; Town, W.G.; J. Chem. Doc., 1972, 12: 234-6).
2. Software & Hardware
- Ray Tomlinson releases details about a new computer program that can send and receive personalized messages. Electronic mail is born!
3. Computational Chemistry Companies
4. Summary
| 1973 | |
1. Publications
- The Brookhaven Protein Data Bank is announced (Acta. Cryst. B, 1973, 29: 1746).
- N.L. Allinger describes the modeling of hydrocarbons with a new force field, MM1 (Allinger, N.L.; Sprague, J.T.; J. Amer. Chem. Soc., 1973, 95: 3893).
2. Software & Hardware
- Robert Metcalfe receives his Ph.D. from Harvard University. His thesis describes Ethernet.
3. Computational Chemistry Companies
4. Summary
| 1974 | |
1. Publications
Robert Langridge, et. al. publish paper on the use of computer graphics to visualize 3-D chemical structures (Langridge, R.; Fed. Proc. Fed. Am. Soc. Exp. Biol., 1974, 33: 2332).
Wipke and Dyott describe SEMA, the Stereochemically Extended Morgan Algorithm (Wipke, W.T.; Dyott, T.M.; J. Amer. Chem. Soc., 1974, 96: 4834).
2. Software & Hardware
- Vint Cerf and Robert Kahn develop the concept of connecting networks of computers into an "internet" and develop the Transmission Control Protocol (TCP).
3. Computational Chemistry Companies
4. Summary
| 1975 | |
1. Publications
Olga Kennard, et. al. publish a description of the Cambridge Crystallographic Data Centre (Chem. Britain, 1975, 213-216).
Harold Scheraga, et. al. publish a description of the ECEPP program (Momany, F.; McGuire, R; Burgess, A; Scheraga, H.; J. Phys. Chem., 1975, 79: 2361) and make the program available through QCPE (The Quantum Chemistry Program Exchange).
The CONGEN program for automated structure generation is described (Carhart, R.E., Smith, D.H., Brown, H., Djerassi, C., J. Amer. Chem. Soc., 1975, 97, 5755).
2. Software & Hardware
- Microsoft is founded by Bill Gates and Paul Allen.
3. Computational Chemistry Companies
4. Summary
| 1976 | |
1. Publications
- N.L. Allinger, et. al. release the MM1 program through QCPE (Allinger, N.L.; Quantum Chemistry Program Exchange, 1976, 318).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| 1977 | |
1. Publications
N.L. Allinger, et. al. publish a description of the MM2 program (Allinger, N.L.; J. Amer. Chem. Soc.,1977, 99: 8127).
Crippen reports the use of distance geometry for calculating conformations (Crippen, G.M.; J. Comp. Phys., 1977, 24: 96-107).
Dewar, et. al. publish details of the MNDO method (Dewar, M.J.S.; Thiel, W.; J. Amer. Chem. Soc.,1977, 99: 4899).
Anthony Hopfinger, et. al. publish a description of the CAMSEQ program, the precursor to Chemlab (Potenzone, R. Jr.; Cavicchi, E.; Weintraub, H.J.R.; Hopfinger, A.J.; J. Comput. Chem., 1977, 1:187).
Martin Karplus, et. al. publish the first molecular dynamics study of a protein (McCammon, J.A.; Gelin, B.R.; Karplus, M.; Nature, 1977 267: 585-590).
The full description of the Brookhaven PDB is published (Bernstein, F.C.; Koetzle, T.F.; Williams, G.J.B.; Meyer, E.F.; Brice, M.D.; Rodgers, J.R.; Kennard, O.; Shimanouchi, T.; Tasumi, M.J.; J. Mol. Biol., 1977, 112: 535).
2. Software & Hardware
3. Computational Chemistry Companies
4. Summary
| 1978 | |
1. Publications
- T. Alwyn Jones, et. al. describe the FRODO program (Jones, T.A.; J. Appl. Crystallogr., 1978, 11:268).
- David Pensak, et. al. describe the TRIBBLE program which uses the E&S Multi-Picture System (MPS) for graphics display (Eaton, D.F.; Pensak, D.A.; J. Amer. Chem. Soc., 1978, 100: 7428-7429).
2. Software & Hardware
- Digital Equipment Corporation introduces the VAX 11/780.
- National Resource for Computation in Chemistry (NRCC) established at Lawrence Berkeley National Laboratory, led by Bill Lester
3. Computational Chemistry Companies
Health Designs, Inc. founded in New York by Kurt Enslein. Primary Product: TOPKAT (toxicology prediction)
 | Molecular Design Ltd. founded in California by Stuart Marson and Todd Wipke. Primary product: MACCS (chemical databases) which runs on the Prime computer and an IMLAC graphics system. |
4. Summary
Companies created during the year: 2
Companies merged/acquired during the year: 0
Total number of companies in the industry group: 2
| 1979 | |
1. Publications
A description of the NIH Prophet system is published (Rohrer, D.C.; Fullerton, D.S.; Yoshioka, K.;"Computer-Assisted Drug Design", ACS Symposium Series, 1979, 112: 259-279).
Gordon Crippen, et. al. detail distance geometry methods for protein structure calculations (Kuntz, I.D.; Crippen, G.M.; Kollman, P.A.; Biopolymers, 1979, 18: 939 and Havel, T.F.; Crippen, G.M.; Kuntz, I.D.; Biopolymers, 1979, 18: 73 and Crippen, G.M.; J. Med. Chem., 1979, 22: 988).
Lifson and Hagler publish work on a deriving force fields and energy functions to simulate "simple systems" (Lifson, S.; Hagler, A.T.; Dauber, P.; J. Amer. Chem. Soc., 1979, 101: 5111-5121).
Martin Karplus, et. al. describe a new force field for proteins (Gelin, B.R.; Karplus, M.; Biochemistry,1979, 18: 1256).
Marshall, et. al. describe the Active Analog Approach (Marshall, G.R.; Barry, C.D.; Bosshard, H.E.; Dammkoehler, R.A.; Dunn, D.A.; in Computer-Assisted Drug Design. E.C. Olson and R.E. Christofferson, Eds. American Chemical Society Symposium, Vol. 112, Amercian Chemical Society, Washington, DC, 1979, 205-226).
2. Software & Hardware
3. Computational Chemistry Companies
 | Tripos Associates, Inc. founded in Missouri by Garland Marshall. Primary product: SYBYL which ran on a Gould SEL computer system (molecular modeling, drug design). |
4. Summary
Companies created during the year: 1
Companies merged/acquired during the year: 0
Total number of companies in the industry group: 3
| 1980 | |
1. Publications
MM2/MMP2 with the 1977 force field submitted to QCPE by N.L. Allinger (Quantum Chemistry Program Exchange, 1980, QCPE Program No. 395).
Thomas Dyott, et. al. describe the MOLY program (Dyott, T.M.; Stuper, A.J.; Zander, G.S.; J. Chem. Inf. Comput. Sci., 1980, 20: 28-35).
The Merck MMS is described (Gund, P.; Andose, J.D.; Rhodes, J.B.; Smith, G.M.; Science, 1980, 208:1425-1431).
Wüthrich et. al. publish paper detailing the use of multi-dimensional NMR for protein structure determination (Kumar, A.; Ernst, R.R.; Wüthrich, K.; Biochem. Biophys. Res. Comm., 1980, 95: 1).
The first issue of the Journal of Computational Chemistry is published.
2. Software & Hardware
General Atomic and Molecular Electronic Structure System (GAMESS) developed at NRCC by Michel Dupuis and co-workers.
3. Computational Chemistry Companies
IntelliGenetics founded in California. Primary product: IntelliGenetics Suite (DNA and protein sequence analysis).
4. Summary
Companies created during the year: 1
Companies merged/acquired during the year: 0
Total number of companies in the industry group: 4
| 1981 | |
1. Publications
Peter Kollman, et. al. publish preliminary description of the AMBER force field for protein/DNA calculations. (Weiner, P.K.; Kollman, P.A.; J. Comp. Chem., 1981, 2: 287-303).
Robert Langridge, et. al. publish description of the MIDAS program (Langridge, R.; Ferrin, T.; Kuntz, I.D.; Connolly, M.L.; Science, 1981, 221, 661).
2. Software & Hardware
IBM introduces its Personal Computer to the market.
3. Computational Chemistry Companies
4. Summary
Companies created during the year: 0
Companies merged/acquired during the year: 0
Total number of companies in the industry group: 4
| 1982 | |
1. Publications
An algorithm for docking small molecules to receptors (later to become the DOCK program) is published by Irwin Kuntz and colleagues (Kuntz, I.D.; Blaney, J.M.; Oatley, S.J.; Langridge, R.; Ferrin, T.E.; J. Mol. Biol., 1982, 161, 269).
2. Software & Hardware
3. Computational Chemistry Companies
 | Genetics Computer Group (GCG) created as a part of the University of Wisconsin Biotechnology Center. Primary product: The Wisconsin Suite (molecular biology tools). |
Hare Research founded in Washington by Dennis Hare. Primary product: FELIX and DSPACE (NMR structure refinement).
4. Summary
Companies created during the year: 2
Companies merged/acquired during the year: 0
Total number of companies in the industry group: 6
| 1983 | |
1. Publications
Martin Karplus, et. al. publish description of the CHARMM program (Brooks, B.R.; Bruccoleri, R.E.; Olafson, B.D.; States, D.J., Swaminathan, S. and Karplus, M.; J. Comp. Chem., 1983, 4: 187-217).
Michael Connolly publishes description of a program to calculate and display the solvent-accessible surfaces of proteins and nucleic acids (Connolly, Michael L.; Science, 1983, 221: 709-713 and Connolly, M.L.; J. Appl. Crystallogr., 1983, 16: 548).
W. F. van Gunsteren, et. al. publish description of molecular dynamics of proteins using GROMOS program (van Gunsteren, W.F.; Berendsen, H.J.C.; Hermans, J.; Hol, W.G.J.; Postma, J.P.M.; Proc. Natl. Acad. Sci., 1983, 80: 4315).
2. Software & Hardware
The Compact Disk (CD) is launched.
3. Computational Chemistry Companies
 | Chemical Design Ltd. founded in Oxford, UK by Keith Davies. Primary product: Chem-X (molecular modeling, drug design). |
 | Hypercube Inc. founded in Waterloo, Canada by Neil Ostlund. Primary product: HyperChem (PC-based molecular modeling). |
4. Summary
Companies created during the year: 3
Companies merged/acquired during the year: 0
Total number of companies in the industry group: 9
| 1984 | |
1. Publications
Peter Kollman, et. al. publish description of the AMBER program (Weiner, S.J.; Kollman, P.A.; Case, D.A.; Singh, U.C.; Ghio, C.; Alagona, G; Profeta, S.; Weiner, P; J. Amer. Chem. Soc., 1984, 106:765-784).
Svante Wold publishes the details of Partial Least Squares (PLS), a new method of data analysis which facilitates the derivation of linear equations from data tables that have more columns than rows (Wold, S., Ruhe, A., Wold, H., and Dunn, W.J. III; SIAM J. Sci. Stat. Comput., 1984, 5, 735).
2. Software & Hardware
Jon Postel's Domain Name System (DNS) is placed on-line.
The Macintosh is announced.
3. Computational Chemistry Companies
BioDesign, Inc. founded in California by Barry Olafson, Stephen Mayo, and William Goddard. Primary product: BioGraf (molecular modeling, protein design).
 | Biosym Technologies founded in California by Arnold Hagler and Donald MacKay. Primary product: Insight/Discover (molecular modeling, protein design). |
Evans & Sutherland Computer Corporation establish the Molecular Sciences Group and obtain MOGLI from Shell Research.
 | Polygen Corporation founded in Massachusetts by Frank Momany, Jeffrey Wales, Jean-Loup Fayolle, and Andy Ferrara. Primary product: QUANTA/CHARMm (molecular modeling, protein design). |
4. Summary
Companies created during the year: 4
Companies merged/acquired during the year: 0
Total number of companies in the industry group: 13
| 1985 | |
1. Publications
Peter Goodford publishes a paper detailing the use of probe-interaction grids for SAR studies on fields derived from 3D geometries (Goodford, P.J.; J. Med. Chem., 1985, 28, 849).
2. Software & Hardware
3. Computational Chemistry Companies
ORAC Ltd. founded in the UK by Glen Hopkinson. Primary product: ORAC/OSAC (chemical and reaction databases).
 | Serena Software founded in Indiana by Kevin Gilbert. Primary product: PCModel/GMMX (molecular modeling). |
4. Summary
Companies created during the year: 2
Companies merged/acquired during the year: 0
Total number of companies in the industry group: 15
| 1986 | |
1. Publications
The first presentation of CONCORD made at the 1986 ACS Meeting in Anaheim (Rusinko, A. III; Skell, J.M.; Balducci, R.; Pearlman, R.S.; "CONCORD: Rapid Generation of High Quality Approximate 3-Dimensional Molecular Coordinates", Abstracts of the 192nd American Chemical Society Meeting, Anaheim, CA, 1986).
2. Software & Hardware
NSFnet debuts
3. Computational Chemistry Companies
Amoco Technology Corporation acquires IntelliGenetics.
Biosym Technologies announces the first computational chemistry consortium to derive potential energy functions.
 | CAChe Scientific founded in Oregon by George Fabel and George Purvis as a subsidiary of Tektronix. Primary product: CAChe (Macintosh-based molecular modeling). |
 | Cambridge Scientific Computing founded in Massachusetts by Stewart and Michael Rubenstein. Primary product: ChemDraw (Macintosh-based chemical structure drawing and molecular modeling). |
4. Summary
Companies created during the year: 3
Companies merged/acquired during the year: 1
Total number of companies in the industry group: 18
| 1987 | |
1. Publications
Robert Pearlman publishes the first description of CONCORD ("Rapid Generation of High Quality Approximate 3D Molecular Structures", Pearlman, R.S.; Chemical Design and Automation News,1987, 2: 1,5-7).
The Journal of Computer-Aided Molecular Design is published.
2. Software & Hardware
The manual for the THOR, GENIE, and MERLIN software from the Pomona MedChem project are described (Weininger, D., Weininger, A., and Leo, A.J., MedChem Software Manual, Release 3.53, Medicinal Chemistry Project, Pomona College, Claremont, CA, 1987).
Larry Wall releases a new programming language, the Practical Extraction and Report Language (Perl).
3. Computational Chemistry Companies
Biostructure SA founded in France by Jean-Marie Lehn, Bernard Roques, Dino Moras, Pierre Oudet, and Gerard Bricogne. Primary product: BioGromos/BioExplore (molecular modeling, protein design).
First commercial release of CONCORD
Evans & Sutherland Computer Corporation acquires Tripos Associates, Inc.
 | Gaussian, Inc. founded in Pennsylvania by John Pople to be sole distributor for the Gaussian program. |
Health Designs Inc. releases the first version of TOPKAT.
Maxwell Communications Corporation acquires Molecular Design Ltd.
Proteus Molecular Design LTD founded in Cheshire, UK by Kevin Gilmore, John Pool, and Barry Robson.
4. Summary
Companies created during the year: 4
Companies merged/acquired during the year: 2
Total number of companies in the industry group: 20
| 1988 | |
1. Publications
2. Software & Hardware
A new program, an Internet computer virus designed by a student, infects 6,000 military computers in the US.
Richard Cramer publishes the first description of CoMFA, a QSAR technique that explicitly incorporates 3D geometries (Richard D. Cramer, III, David E. Patterson, and Jeffrey D. Bunce, J. Amer. Chem. Soc., 1988, 110, 5959-5967).
3. Computational Chemistry Companies
4. Summary
| 1989 | |
1. Publications
Allinger et. al, publish the first descriptions of the MM3 program (Allinger, N.L.; Yuh, Y.H.; Lii, J.-H.;J. Am. Chem. Soc., 1989, 111: 8551, 8566, 8576).
2. Software & Hardware
3. Computational Chemistry Companies
BioCAD Corporation founded in California by Terry Smith, Michael Jacobi, and Steve Teig. Primary product: Catalyst (2D and 3D chemical database).
Cambridge Molecular Design founded in Cambridge, UK by Patrick Coulter. Primary product: Cerius family of products (molecular modeling, materials design).
GCG becomes a private company.
 | Oxford Molecular Group, Ltd. (OMG) founded in Oxford, UK by Anthony Marchington, David Ricketts, James Hiddleston, Anthony Rees, and W. Graham Richards. Primary products: Anaconda, Asp, Cameleon and others (molecular modeling, drug design, protein design). |
Polygen announces investment position by IBM.
4. Summary
Companies created during the year: 3
Companies merged/acquired during the year: 0
Total number of companies in the industry group: 23
| 1990 | |
1. Publications
Clark Still, et. al. publish the description of MacroModel (Mohamadi, F; Richards, N.G.J.; Guida, W.C.; Liskamp, R; Lipton, M.; Caufield, C.; Chang, G.; Hendrickson, T. and Still, W.C.; J. Comp. Chem., 1990, 11: 440-467).
The first volume of Reviews in Computational Chemistry is published.
2. Software & Hardware
3. Computational Chemistry Companies
 | Molecular Applications Group founded in California by Michael Levitt and Chris Lee. Primary product: Look, SegMod (molecular modeling, protein design). |
 | Schrödinger, Inc. founded in California by Richard A. Friesner and William Goddard. Primary product: PS-GVB (ab initio quantum mechanics). |
4. Summary
Companies created during the year: 2
Companies merged/acquired during the year: 0
Total number of companies in the industry group: 25
| 1991 | |
1. Publications
2. Software & Hardware
The research institute in Geneva (CERN) announces creation of the protocols which make-up the World Wide Web.
The Gopher program is released by the University of Minnesota
3. Computational Chemistry Companies
 | BioDesign changes name to Molecular Simulations Inc. (MSI). |
MSI acquires Cambridge Molecular Design.
MSI and Polygen Corporation merge to form a new company, MSI, with headquarters in Massachusetts and Pasadena.
Wavefunction, Inc. founded in California by Warren Hehre. Primary product: Spartan (ab initio quantum mechanics).
4. Summary
Companies created during the year: 2
Companies merged/acquired during the year: 2
Total number of companies in the industry group: 25
| 1992 | |
1. Publications
 | Bruce Gelin publishes the first edition of MMCC Results, a survey of the computational chemistry literature. The issue surveys 30 journals that report studies in the field. |
2. Software & Hardware
3. Computational Chemistry Companies
 | Synopsys founded in England by Glen A. Hopkinson, Keith Harrington, and Paul Hoyle. Primary product: The Accord series of chemical information tools. |
Autodesk, Inc. licenses exclusive rights to Hypercube's products.
Biosym Technologies acquires Hare Research.
Corning, Inc. acquires Biosym Technologies.
Evans & Sutherland acquires NMRi.
Maxwell Communication acquires ORAC Ltd. and merges them with MDL.
 | Semichem, Inc. founded in Kansas by Andrew Holder. Primary product: AMPAC (semiempirical quantum mechanics). |
4. Summary
Companies created during the year: 2
Companies merged/acquired during the year: 3
Total number of companies in the industry group: 24
| 1993 | |
1. Publications
2. Software & Hardware
The Supercomputing Institute (NCSA) at the University of Illinois releases Mosaic.
3. Computational Chemistry Companies
MicroSimulations Inc. founded in New Jersey by Weili Cui. Primary product: AccuModel and PowerFit (Windows- and Macintosh-based molecular modeling).
Beilstein created as a sales and marketing group for the Beilstein Institute.
 | Q-Chem, Inc founded in Pittsburg, PA by Carlos Gonzalez, Peter Gill and Benny Johnson. |
MDL files Initial Public Offering as MDL Information Systems,Inc.
Oxford Molecular Group acquires Biostructure SA.
4. Summary
Companies created during the year: 3
Companies merged/acquired during the year: 1
Total number of companies in the industry group: 26
| 1994 | |
1. Publications
2. Software & Hardware
Netscape Communications Corporation founded and releases Navigator.
3. Computational Chemistry Companies
Autodesk, Inc. returns exclusive rights for HyperChem to Hypercube, Inc.
 | Interactive Simulations founded in San Diego, California by Mark Surles. Primary product: Sculpt (molecular modeling, drug design, protein design). |
Joseph Votano establishes ChemSoft, a computer consulting firm in Lexington, MA. The company becomes SciVision, a Windows-based chemistry software company.
MDL acquires Occupational Health Services.
MSI acquires BioCAD Corporation.
Oxford Molecular Group announces exclusive representation for AMBER.
Oxford Molecular Group acquires IntelliGenetics.
Oxford Molecular Group releases Initial Public Offering on the London Stock Exchange.
 | Tripos Associates, Inc. spun-off by E & S as a publicly traded company, Tripos, Inc. |
4. Summary
Companies created during the year: 2
Companies merged/acquired during the year: 2
Total number of companies in the industry group: 26
| 1995 | |
1. Publications
2. Software & Hardware
NSFnet is retired. Several private companies assume responsibility for the network backbones in the US. Universities announce creation of vBNS.
Sun launches java. Netscape and Sun release JavaScript
Microsoft releases Internet Explorer.
3. Computational Chemistry Companies
 | Cambridge Scientific Computing changes name to CambridgeSoft Corporation. |
 | Corning merges Biosym with MSI to form an independent company, MSI, with headquarters in California. |
 | MolSoft LLC is founded in New Jersey. |
Oxford Molecular Group acquires CAChe Scientific.
Oxford Molecular group acquires the RS3 product from PSI.
4. Summary
Companies created during the year: 1
Companies merged/acquired during the year: 2
Total number of companies in the industry group: 25
| 1996 | |
1. Publications
N.L. Allinger et. al. publish first description of MM4 (Allinger, N.L.; Chen, K.S.; Lii, J.H.; Nevins, N.; J. Comp. Chem., 1996, 17: 642, 669, 695, 730).
2. Software & Hardware
3. Computational Chemistry Companies
 | Chemical Computing Group founded in Quebec, Canada. Primary products Molecular Operating Environment (MOE) and Scientific Vector Language (SVL). |
Oxford Molecular Group acquires the MacVector product from Eastman Kodak.
Oxford Molecular Group acquires the Unichem product from Cray Research.
Oxford Molecular Group acquires Health Designs, Inc.
 | Spotfire founded in Sweden by Chris Ahlberg. Primary product is Spotfire Pro, a data visualization program. |
4. Summary
Number of companies created during the year: 1
Number of companies merged/acquired during the year: 2
Total number of companies in the industry group: 24
| 1997 | |
1. Publications
2. Software & Hardware
3. Computational Chemistry Companies
MDL Information Systems, Inc. agrees to be acquired by Reed-Elsevier publishers.
Hypercube, Inc. relocates to Gainesville Florida.
Molecular Simulations files registration statement with the SEC to offer stock.
 | OpenEye Scientific Software founded in Santa Fe, New Mexico by Anthony Nicholls. Primary products are dedicated to the analysis of large chemical databases. |
Oxford Molecular Group acquires the Genetics Computer Group and MLR Automation
Columbus Molecular Software founded in Columbus, Ohio by Paul Blower, Glenn Myatt, and Wayne Johnson. Primary product is LeadScope, a structure-based data mining program.
Camitro founded in Menlo Park, CA. Primary products are focused on computational ADME and Toxicity models.
 | Partek Inc. is formed in St. Louis, Missouri by Tom Downey. Primary product is Partek Pro, a data visualization and analysis program. |
4. Summary
Number of companies created during the year: 5
Number of companies merged/acquired during the year: 2
Total number of companies in the industry group: 27
| 1998 | |
1. Publications
2. Software & Hardware
3. Computational Chemistry Companies
Molecular Simulations purchased by Pharmacopeia
Oxford Molecular Group acquires Chemical Design Ltd.
MicroSimulations acquired by orCAD
MacroModel (Columbia University) and Schrödinger merge
 | BioReason is formed in Santa Fe, New Mexico by Susan Bassett, John Elling, and Tony Rippo. The primary products are dedicated to data mining and activity prediction models. |
4. Summary
Number of companies created during the year: 1
Number of companies merged/acquired during the year: 4
Total number of companies in the industry group: 24
| 1999 | |
1. Publications
2. Software & Hardware
The Napster file sharing system appears on the internet.
3. Computational Chemistry Companies
Interactive Simulations acquired by Reed-Elsevier publishers.
 | COSMOlogic GmbH & CoKG, spun off from Bayer by Andreas Klamt. COSMOlogic offers computational chemistry software and services for the thermodynamics of liquids. |
Molecular Applications Group sells its assets to Celera.
 | Scitegic formed in San Diego, CA by Matthew Hahn and David Rogers |
4. Summary
Number of companies created during the year: 3
Number of companies merged/acquired during the year: 2
Total number of companies in the industry group: 25
| 2000 | |
1. Publications
2. Software & Hardware
3. Computational Chemistry Companies
Columbus Molecular Software changes its name to
LeadScope
Synopsys Scientific Systems purchased by Pharmacopeia
Oxford Molecular Group purchased by Pharmacopeia
Afferent Systems purchased by MDL Information Systems
4. Summary
Number of companies created during the year: 0
Number of companies merged/acquired during the year: 2
Total number of companies in the industry group: 23
| 2001 | |
1. Publications
2. Software & Hardware
3. Computational Chemistry Companies
Camitro purchased by ArQule
Trega Biosciences purchased by Lion Biosciences
 | Pharmacopeia combines Molecular Simulations, Synopsys Scientific Systems, and Oxford Molecular Group into a new subsidiary, Accelrys |
4. Summary
Number of companies created during the year: 0
Number of companies merged/acquired during the year: 2
- Total number of companies in the industry group: 21
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