Výsledky vyhledávání

Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder

Autor: William Bort, Daniyar Mazitov, Dragos Horvath, Fanny Bonachera, Arkadii Lin, Gilles Marcou, Igor Baskin, Timur Madzhidov, Alexandre Varnek

Publikováno v: Journal of Chemical Information and Modeling. 62:5471-5484

In order to better foramize it, the notorious inverse-QSAR problem (finding structures of given QSAR-predicted properties) is considered in this paper as a two-step process including (i) finding "seed" descriptor vectors corresponding to user-constra

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::994dc8d7983c4f4562983bd25c278265
https://doi.org/10.1021/acs.jcim.2c01086

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Inverse QSAR: reversing descriptor-driven prediction pipeline using attention-based conditional variational autoencoder (ACoVAE)

Autor: William Bort, Daniyar Mazitov, Dragos Horvath, Fanny Bonachera, Arkadii Lin, Gilles Marcou, Igor Baskin, Timur Madzhidov, Alexandre Varnek

In order to better formalize the notorious Inverse-QSAR problem (finding structures of given QSAR-predicted properties) is considered in this paper as a two-step process1,2,3 including (i) finding “seed” descriptor vectors corresponding to user-c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::81c11c0f9e51561ef0e30119a3a3adbf
https://doi.org/10.26434/chemrxiv-2022-r56hh

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A renaissance of neural networks in drug discovery

Autor: Igor Baskin, David Alan Winkler, Igor Tetko, Dave Winkler

Publikováno v: Expert Opin. Drug Discov. 11, 785-795 (2016)

INTRODUCTION: Neural networks are becoming a very popular method for solving machine learning and artificial intelligence problems. The variety of neural network types and their application to drug discovery requires expert knowledge to choose the mo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2b21daf35382583e5a294080affa7ad8
https://pubmed.ncbi.nlm.nih.gov/27295548

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Building a Chemical Space Based on Fragment Descriptors

Autor: Igor Baskin, Alexandre Varnek

Publikováno v: Combinatorial Chemistry and High Throughput Screening
Combinatorial Chemistry and High Throughput Screening, Bentham Science Publishers, 2008, 11 (8), pp.661-668. ⟨10.2174/138620708785739907⟩

This article reviews the application of fragment descriptors at different stages of virtual screening: filtering, similarity search, and direct activity assessment using QSAR/QSPR models. Several case studies are considered. It is demonstrated that t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53eff870509354196c203ae0ba766ae0
https://hal.archives-ouvertes.fr/hal-03151684

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