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1. WO2000039751 - SYSTEM AND METHOD FOR STRUCTURE-BASED DRUG DESIGN THAT INCLUDES ACCURATE PREDICTION OF BINDING FREE ENERGY

Publication Number WO/2000/039751
Publication Date 06.07.2000
International Application No. PCT/US1999/030948
International Filing Date 22.12.1999
Chapter 2 Demand Filed 24.07.2000
IPC
C07D 473/00 2006.01
CCHEMISTRY; METALLURGY
07ORGANIC CHEMISTRY
DHETEROCYCLIC COMPOUNDS
473Heterocyclic compounds containing purine ring systems
C07B 61/00 2006.01
CCHEMISTRY; METALLURGY
07ORGANIC CHEMISTRY
BGENERAL METHODS OF ORGANIC CHEMISTRY; APPARATUS THEREFOR
61Other general methods
C07H 7/06 2006.01
CCHEMISTRY; METALLURGY
07ORGANIC CHEMISTRY
HSUGARS; DERIVATIVES THEREOF; NUCLEOSIDES; NUCLEOTIDES; NUCLEIC ACIDS
7Compounds containing non-saccharide radicals linked to saccharide radicals by a carbon-to-carbon bond
06Heterocyclic radicals
C40B 30/02 2006.01
CCHEMISTRY; METALLURGY
40COMBINATORIAL TECHNOLOGY
BCOMBINATORIAL CHEMISTRY; LIBRARIES, e.g. CHEMICAL LIBRARIES, IN SILICO LIBRARIES
30Methods of screening libraries
02In silico screening
C40B 40/04 2006.01
CCHEMISTRY; METALLURGY
40COMBINATORIAL TECHNOLOGY
BCOMBINATORIAL CHEMISTRY; LIBRARIES, e.g. CHEMICAL LIBRARIES, IN SILICO LIBRARIES
40Libraries per se, e.g. arrays, mixtures
04Libraries containing only organic compounds
C40B 40/12 2006.01
CCHEMISTRY; METALLURGY
40COMBINATORIAL TECHNOLOGY
BCOMBINATORIAL CHEMISTRY; LIBRARIES, e.g. CHEMICAL LIBRARIES, IN SILICO LIBRARIES
40Libraries per se, e.g. arrays, mixtures
04Libraries containing only organic compounds
12Libraries containing saccharides or polysaccharides, or derivatives thereof
CPC
G16B 15/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
15ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
G16B 20/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
20ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
G16C 20/50
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
50Molecular design, e.g. of drugs
Applicants
  • HARVARD UNIVERSITY [US/US]; University Place 124 Mt. Auburn Street Cambridge, MA 02138, US
Inventors
  • DEWITTE, Robert, S.; US
  • SHAKHNOVICH, Eugene, I.; US
Agents
  • PARK, Keum, J. ; Hale and Dorr LLP 60 State Street Boston, MA 02109, US
Priority Data
09/220,36324.12.1998US
Publication Language English (EN)
Filing Language English (EN)
Designated States
Title
(EN) SYSTEM AND METHOD FOR STRUCTURE-BASED DRUG DESIGN THAT INCLUDES ACCURATE PREDICTION OF BINDING FREE ENERGY
(FR) SYSTEME ET PROCEDE DE CONCEPTION RATIONNELLE DE MEDICAMENTS SUR LA BASE D'UNE STRUCTURE FAISANT INTERVENIR LA PREDICTION PRECISE DE L'ENERGIE LIBRE DE LIAISON
Abstract
(EN)
A system and method for providing improved $i(de novo) structure-based drug design that includes a method for more accurately predicting binding free energy. The system and method use a coarse-graing model with corresponding knowledge-based potential data to grow ligand candidates and libraries of ligand candidates. In light of the present inventions using coarse-graining model, the novel growth method of the present invention uses a Metropolis Monte Carlo selection process which result in a low energy structure that is not necessarily the lowest energy structure, yet results in a better ligand candidate.
(FR)
L'invention porte sur un système et un procédé de conception rationnelle de médicaments sur la base d'une structure $i(novo) améliorée, faisant intervenir un procédé de prédiction précise de l'énergie libre de liaison. Ce système et ce procédé utilisent un modèle de granulation grossière avec des données potentielles basées sur une connaissance correspondante, de façon à développer des ligands candidats et des banques de ligands candidats (108). A la lumière de la présente invention utilisant le modèle de granulation grossière, ce nouveau procédé de développement moléculaire (108) met en oeuvre une méthode de sélection Métropolis Monté-Carlo (218) qui donne lieu à une faible structure énergétique, qui n'est pas nécessairement la plus faible, mais qui, toutefois, permet d'obtenir un meilleur ligand candidat (110).
Also published as
Latest bibliographic data on file with the International Bureau