Articles with public access mandates - Alexander TropshaLearn more
Not available anywhere: 10
Pred-skin: a fast and reliable web application to assess skin sensitization effect of chemicals
RC Braga, VM Alves, EN Muratov, J Strickland, N Kleinstreuer, ...
Journal of chemical information and modeling 57 (5), 1013-1017, 2017
Mandates: US National Institutes of Health
Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening
JH Hsieh, XS Wang, D Teotico, A Golbraikh, A Tropsha
Journal of computer-aided molecular design 22, 593-609, 2008
Mandates: US National Institutes of Health
Combinatorial QSAR modeling of specificity and subtype selectivity of ligands binding to serotonin receptors 5HT1E and 5HT1F
XS Wang, H Tang, A Golbraikh, A Tropsha
Journal of chemical information and modeling 48 (5), 997-1013, 2008
Mandates: US National Institutes of Health
Comparative Analysis of QSAR‐based vs. Chemical Similarity Based Predictors of GPCRs Binding Affinity
M Luo, XS Wang, A Tropsha
Molecular informatics 35 (1), 36-41, 2016
Mandates: US National Institutes of Health
Surely you are joking, Mr Docking!
F Gentile, TI Oprea, A Tropsha, A Cherkasov
Chemical Society Reviews 52 (3), 872-878, 2023
Mandates: US National Institutes of Health, Canadian Institutes of Health Research
Recent trends in statistical QSAR modeling of environmental chemical toxicity
A Tropsha
Molecular, Clinical and Environmental Toxicology: Volume 3: Environmental …, 2012
Mandates: US National Institutes of Health
Docking and scoring with target-specific pose classifier succeeds in native-like pose identification but not binding affinity prediction in the CSAR 2014 benchmark exercise
R Politi, M Convertino, K Popov, NV Dokholyan, A Tropsha
Journal of Chemical Information and Modeling 56 (6), 1032-1041, 2016
Mandates: US National Science Foundation, US National Institutes of Health
Integrated chemo-and bioinformatics approaches to virtual screening
A Tropsha
Mandates: US National Institutes of Health
COVID-19 Knowledge Extractor (COKE): A Curated Repository of Drug–Target Associations Extracted from the CORD-19 Corpus of Scientific Publications on COVID-19
D Korn, V Pervitsky, T Bobrowski, VM Alves, C Schmitt, C Bizon, N Baker, ...
Journal of Chemical Information and Modeling 61 (12), 5734-5741, 2021
Mandates: US National Institutes of Health
Pioneering a new field of computational pharmacophenomics to unlock the life-saving potential of existing medicines
DC Fajgenbaum, S Nijim, G Mitchell, M Macak, C Bizon, A Tropsha, ...
The Lancet Haematology 12 (2), e94-e96, 2025
Mandates: Arnold Ventures LLC, Chan Zuckerberg Initiative
Available somewhere: 171
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
Mandates: US National Institutes of Health
Best practices for QSAR model development, validation, and exploitation
A Tropsha
Molecular informatics 29 (6‐7), 476-488, 2010
Mandates: US National Institutes of Health
Deep reinforcement learning for de novo drug design
M Popova, O Isayev, A Tropsha
Science advances 4 (7), eaap7885, 2018
Mandates: US National Science Foundation, US Department of Defense, US National …
Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research
D Fourches, E Muratov, A Tropsha
Journal of chemical information and modeling 50 (7), 1189, 2010
Mandates: US National Institutes of Health
QSAR without borders
EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ...
Chemical Society Reviews 49 (11), 3525-3564, 2020
Mandates: US National Science Foundation, US Department of Defense, US National …
Beware of R2: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models
DLJ Alexander, A Tropsha, DA Winkler
Journal of chemical information and modeling 55 (7), 1316-1322, 2015
Mandates: US National Institutes of Health
Universal fragment descriptors for predicting properties of inorganic crystals
O Isayev, C Oses, C Toher, E Gossett, S Curtarolo, A Tropsha
Nature communications 8 (1), 15679, 2017
Mandates: US National Science Foundation, US Department of Energy, US Department of …
Chemical basis of interactions between engineered nanoparticles and biological systems
Q Mu, G Jiang, L Chen, H Zhou, D Fourches, A Tropsha, B Yan
Chemical reviews 114 (15), 7740-7781, 2014
Mandates: US National Institutes of Health, National Natural Science Foundation of China
Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable …
IV Tetko, I Sushko, AK Pandey, H Zhu, A Tropsha, E Papa, T Oberg, ...
Journal of chemical information and modeling 48 (9), 1733-1746, 2008
Mandates: US National Institutes of Health
Quantitative nanostructure− activity relationship modeling
D Fourches, D Pu, C Tassa, R Weissleder, SY Shaw, RJ Mumper, ...
ACS nano 4 (10), 5703-5712, 2010
Mandates: US National Institutes of Health
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