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Artem Cherkasov
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QSAR modeling: where have you been? Where are you going to?
A Cherkasov, EN Muratov, D Fourches, A Varnek, II Baskin, M Cronin, ...
Journal of medicinal chemistry 57 (12), 4977-5010, 2014
20962014
The value of antimicrobial peptides in the age of resistance
M Magana, M Pushpanathan, AL Santos, L Leanse, M Fernandez, ...
The lancet infectious diseases 20 (9), e216-e230, 2020
9302020
QSAR without borders
EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ...
Chemical Society Reviews 49 (11), 3525-3564, 2020
7582020
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, ...
Journal of computer-aided molecular design 25, 533-554, 2011
6772011
Rapid identification of potential inhibitors of SARS‐CoV‐2 main protease by deep docking of 1.3 billion compounds
AT Ton, F Gentile, M Hsing, F Ban, A Cherkasov
Molecular informatics 39 (8), 2000028, 2020
5302020
Use of artificial intelligence in the design of small peptide antibiotics effective against a broad spectrum of highly antibiotic-resistant superbugs
A Cherkasov, K Hilpert, H Jenssen, CD Fjell, M Waldbrook, SC Mullaly, ...
ACS chemical biology 4 (1), 65-74, 2009
4532009
SimBoost: a read-across approach for predicting drug–target binding affinities using gradient boosting machines
T He, M Heidemeyer, F Ban, A Cherkasov, M Ester
Journal of cheminformatics 9, 1-14, 2017
4162017
Identification of novel antibacterial peptides by chemoinformatics and machine learning
CD Fjell, H Jenssen, K Hilpert, WA Cheung, N Panté, REW Hancock, ...
Journal of medicinal chemistry 52 (7), 2006-2015, 2009
3482009
Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis
H Zhu, A Tropsha, D Fourches, A Varnek, E Papa, P Gramatica, T Oberg, ...
Journal of chemical information and modeling 48 (4), 766-784, 2008
3452008
Deep docking: a deep learning platform for augmentation of structure based drug discovery
F Gentile, V Agrawal, M Hsing, AT Ton, F Ban, U Norinder, ME Gleave, ...
ACS central science 6 (6), 939-949, 2020
3142020
AMPer: a database and an automated discovery tool for antimicrobial peptides
CD Fjell, REW Hancock, A Cherkasov
Bioinformatics 23 (9), 1148-1155, 2007
2812007
Applicability domains for classification problems: benchmarking of distance to models for Ames mutagenicity set
I Sushko, S Novotarskyi, R Körner, AK Pandey, A Cherkasov, J Li, ...
Journal of chemical information and modeling 50 (12), 2094-2111, 2010
2772010
Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking
F Gentile, JC Yaacoub, J Gleave, M Fernandez, AT Ton, F Ban, A Stern, ...
Nature Protocols 17 (3), 672-697, 2022
2572022
Functional analysis of androgen receptor mutations that confer anti-androgen resistance identified in circulating cell-free DNA from prostate cancer patients
N Lallous, SV Volik, S Awrey, E Leblanc, R Tse, J Murillo, K Singh, ...
Genome biology 17, 1-15, 2016
2512016
The transformational role of GPU computing and deep learning in drug discovery
M Pandey, M Fernandez, F Gentile, O Isayev, A Tropsha, AC Stern, ...
Nature Machine Intelligence 4 (3), 211-221, 2022
2102022
Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site
J Lee, LJ Worrall, M Vuckovic, FI Rosell, F Gentile, AT Ton, NA Caveney, ...
Nature communications 11 (1), 5877, 2020
2022020
Therapeutic inhibition of Myc in cancer. Structural bases and computer-aided drug discovery approaches
LA Carabet, PS Rennie, A Cherkasov
International journal of molecular sciences 20 (1), 120, 2018
1912018
Targeting the binding function 3 (BF3) site of the human androgen receptor through virtual screening.
NA Lack, P Axerio-Cilies, P Tavassoli, FQ Han, KH Chan, C Feau, ...
Journal of medicinal chemistry 54 (24), 8563-8573, 2011
1892011
A critical overview of computational approaches employed for COVID-19 drug discovery
EN Muratov, R Amaro, CH Andrade, N Brown, S Ekins, D Fourches, ...
Chemical Society Reviews 50 (16), 9121-9151, 2021
1842021
Discovery of small-molecule inhibitors selectively targeting the DNA-binding domain of the human androgen receptor
H Li, F Ban, K Dalal, E Leblanc, K Frewin, D Ma, H Adomat, PS Rennie, ...
Journal of medicinal chemistry 57 (15), 6458-6467, 2014
1542014
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