IL138100A0 - Method and apparatus for evaluating molecular similarity - Google Patents

Method and apparatus for evaluating molecular similarity

Info

Publication number
IL138100A0
IL138100A0 IL13810099A IL13810099A IL138100A0 IL 138100 A0 IL138100 A0 IL 138100A0 IL 13810099 A IL13810099 A IL 13810099A IL 13810099 A IL13810099 A IL 13810099A IL 138100 A0 IL138100 A0 IL 138100A0
Authority
IL
Israel
Prior art keywords
molecular similarity
evaluating molecular
evaluating
similarity
molecular
Prior art date
Application number
IL13810099A
Other languages
English (en)
Original Assignee
Openeye Scient Inc
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Openeye Scient Inc filed Critical Openeye Scient Inc
Publication of IL138100A0 publication Critical patent/IL138100A0/xx

Links

Classifications

    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/40—Searching chemical structures or physicochemical data

Landscapes

  • Chemical & Material Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Computing Systems (AREA)
  • Theoretical Computer Science (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
IL13810099A 1998-02-26 1999-02-26 Method and apparatus for evaluating molecular similarity IL138100A0 (en)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US7607798P 1998-02-26 1998-02-26
PCT/US1999/004343 WO1999044055A1 (fr) 1998-02-26 1999-02-26 Procede et dispositif d'evaluation de la similarite moleculaire

Publications (1)

Publication Number Publication Date
IL138100A0 true IL138100A0 (en) 2001-10-31

Family

ID=22129801

Family Applications (2)

Application Number Title Priority Date Filing Date
IL13810099A IL138100A0 (en) 1998-02-26 1999-02-26 Method and apparatus for evaluating molecular similarity
IL138100A IL138100A (en) 1998-02-26 2000-08-25 Method for determining a shape space for a set of molecules using minimal metric distances

Family Applications After (1)

Application Number Title Priority Date Filing Date
IL138100A IL138100A (en) 1998-02-26 2000-08-25 Method for determining a shape space for a set of molecules using minimal metric distances

Country Status (4)

Country Link
US (1) US8165818B2 (fr)
EP (1) EP1057014B1 (fr)
IL (2) IL138100A0 (fr)
WO (1) WO1999044055A1 (fr)

Families Citing this family (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO2001018627A2 (fr) * 1999-09-06 2001-03-15 National University Of Singapore Procede et appareil de detection informatique automatisee de proteines et acides nucleiques cibles d'un compose chimique
US7330793B2 (en) * 2001-04-02 2008-02-12 Cramer Richard D Method for searching heterogeneous compound databases using topomeric shape descriptors and pharmacophoric features
GB0810413D0 (en) * 2008-06-06 2008-07-09 Cambridge Entpr Ltd Method and system
US11049035B2 (en) 2018-05-18 2021-06-29 International Business Machines Corporation Meta-level short-depth quantum computation of k-eigenpairs
US11120358B2 (en) 2018-06-13 2021-09-14 International Business Machines Corporation Short circuit depth variational quantum computation of Monte Carlo minimization and Nth order moments

Family Cites Families (8)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US4855931A (en) * 1988-03-25 1989-08-08 Yale University Stochastic method for finding molecular conformations
US5187796A (en) * 1988-03-29 1993-02-16 Computer Motion, Inc. Three-dimensional vector co-processor having I, J, and K register files and I, J, and K execution units
US5025388A (en) * 1988-08-26 1991-06-18 Cramer Richard D Iii Comparative molecular field analysis (CoMFA)
US5703792A (en) * 1993-05-21 1997-12-30 Arris Pharmaceutical Corporation Three dimensional measurement of molecular diversity
WO1994028504A1 (fr) * 1993-05-21 1994-12-08 Arris Pharmaceutical Modelisation d'activite biologique d'une conformation moleculaire et modelisation d'autres caracteristiques par une technique d'apprentissage machine
WO1997027559A1 (fr) * 1996-01-26 1997-07-31 Patterson David E Procede pour creer une bibliotheque moleculaire virtuelle et procede pour y faire des recherches, en utilisant des descripteurs valides de structure moleculaire
US6185506B1 (en) * 1996-01-26 2001-02-06 Tripos, Inc. Method for selecting an optimally diverse library of small molecules based on validated molecular structural descriptors
JP4001657B2 (ja) * 1997-04-25 2007-10-31 杏林製薬株式会社 化合物分子構造の新規重ね合わせ法

Also Published As

Publication number Publication date
EP1057014A4 (fr) 2006-01-25
US20060178840A1 (en) 2006-08-10
EP1057014B1 (fr) 2012-06-06
IL138100A (en) 2008-08-07
US8165818B2 (en) 2012-04-24
EP1057014A1 (fr) 2000-12-06
WO1999044055A1 (fr) 1999-09-02

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