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1. WO2021038420 - WORKFLOW FOR GENERATING COMPOUNDS WITH BIOLOGICAL ACTIVITY AGAINST A SPECIFIC BIOLOGICAL TARGET

Publication Number WO/2021/038420
Publication Date 04.03.2021
International Application No. PCT/IB2020/057885
International Filing Date 22.08.2020
IPC
G06F 7/00 2006.01
GPHYSICS
06COMPUTING; CALCULATING OR COUNTING
FELECTRIC DIGITAL DATA PROCESSING
7Methods or arrangements for processing data by operating upon the order or content of the data handled
G16B 15/30 2019.01
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY 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
30Drug targeting using structural data; Docking or binding prediction
CPC
C07D 231/56
CCHEMISTRY; METALLURGY
07ORGANIC CHEMISTRY
DHETEROCYCLIC COMPOUNDS
231Heterocyclic compounds containing 1,2-diazole or hydrogenated 1,2-diazole rings
54condensed with carbocyclic rings or ring-systems
56Benzopyrazoles; Hydrogenated benzopyrazoles
C07D 403/10
CCHEMISTRY; METALLURGY
07ORGANIC CHEMISTRY
DHETEROCYCLIC COMPOUNDS
403Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group C07D401/00
02containing two hetero rings
10linked by a carbon chain containing aromatic rings
C07D 471/10
CCHEMISTRY; METALLURGY
07ORGANIC CHEMISTRY
DHETEROCYCLIC COMPOUNDS
471Heterocyclic compounds containing nitrogen atoms as the only ring hetero atoms in the condensed system, at least one ring being a six-membered ring with one nitrogen atom, not provided for by groups C07D451/00 - C07D463/00
02in which the condensed system contains two hetero rings
10Spiro-condensed systems
C07D 487/04
CCHEMISTRY; METALLURGY
07ORGANIC CHEMISTRY
DHETEROCYCLIC COMPOUNDS
487Heterocyclic compounds containing nitrogen atoms as the only ring hetero atoms in the condensed system, not provided for by C07D451/00 - C07D477/00
02in which the condensed system contains two hetero rings
04Ortho-condensed systems
C12Q 1/485
CCHEMISTRY; METALLURGY
12BIOCHEMISTRY; BEER; SPIRITS; WINE; VINEGAR; MICROBIOLOGY; ENZYMOLOGY; MUTATION OR GENETIC ENGINEERING
QMEASURING OR TESTING PROCESSES INVOLVING ENZYMES, NUCLEIC ACIDS OR MICROORGANISMS
1Measuring or testing processes involving enzymes, nucleic acids or microorganisms
48involving transferase
485involving kinase
G01N 2500/04
GPHYSICS
01MEASURING; TESTING
NINVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
2500Screening for compounds of potential therapeutic value
04Screening involving studying the effect of compounds C directly on molecule A (e.g. C are potential ligands for a receptor A, or potential substrates for an enzyme A)
Applicants
  • INSILICO MEDICINE IP LIMITED [CN]/[CN]
Inventors
  • ZAVORONKOVS, Aleksandrs
  • IVANENKOV, Yan
  • POLYKOVSKIY, Daniil
  • ALIPER, Aleksandr
Priority Data
62/891,05023.08.2019US
Publication Language English (EN)
Filing Language English (EN)
Designated States
Title
(EN) WORKFLOW FOR GENERATING COMPOUNDS WITH BIOLOGICAL ACTIVITY AGAINST A SPECIFIC BIOLOGICAL TARGET
(FR) FLUX DE TRAVAIL POUR GÉNÉRER DES COMPOSÉS AYANT UNE ACTIVITÉ BIOLOGIQUE CONTRE UNE CIBLE BIOLOGIQUE SPÉCIFIQUE
Abstract
(EN)
A computer-implemented method can include: receiving input of a biological target; receiving a generative model (e.g., tensorial reinforcement learning (GENTRL) model or other model) trained with reference compounds, wherein the reference compounds include: general compounds, compounds that modulate the biological target, and compounds that modulate biomolecules other than the biological target; generating structures of generated compounds with the generative model; prioritizing structures of generated compounds based on at least one criteria; processing prioritized chemical structures of the generated compounds through a Sammon mapping protocol to obtain hit structures; and providing chemical structures of the hit structures. One or more non-transitory computer readable media are provided that store instructions that in response to being executed by one or more processors, cause a computer system to perform operations, the operations comprising performing the computer methods described herein for providing chemical structure of hit structures generated by the generative model.
(FR)
L’invention concerne un procédé mis en œuvre par ordinateur qui peut comprendre : la réception d'une entrée d'une cible biologique ; la réception d'un modèle génératif (par exemple, un modèle d'apprentissage de renfort tensoriel (GENTRL) ou un autre modèle) entraîné avec des composés de référence, les composés de référence comprenant : des composés généraux, des composés qui modulent la cible biologique, et des composés qui modulent des biomolécules autres que la cible biologique ; la génération de structures de composés générés avec le modèle génératif ; la hiérarchisation des structures de composés générés sur la base d'au moins un critère ; le traitement de structures chimiques priorisées des composés générés par l'intermédiaire d'un protocole de mappage Sammon pour obtenir des structures d'impact ; et la fourniture de structures chimiques des structures d'impact. Un ou plusieurs supports lisibles par ordinateur non transitoires sont prévus, celui-ci ou ceux-ci stockant des instructions qui, en réponse à leur exécution par un ou plusieurs processeurs, amènent un système informatique à effectuer des opérations, les opérations consistant à mettre en œuvre les procédés informatiques décrits ici pour fournir une structure chimique de structures d'impact générées par le modèle génératif.
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