Author details

Full Name

Alexander Tropsha

Affiliation

ORCID

Career Start Year

1991

Papers

258

H Index

Expertise

CM4AI Collaborator

PMID	Paper Title	Journal Title	Published Year
37169224	Small molecule antiviral compound collection (SMACC): A comprehensive, highly curated database to support the discovery of broad-spectrum antiviral drug molecules.		2023
36402234	Efficient design of peptide-binding polymers using active learning approaches.	Journal of Controlled Release	2023
37677128	Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds.		2023
37596064	Praemonitus praemunitus: can we forecast and prepare for future viral disease outbreaks?	FEMS Microbiol Rev	2023
37658087	Identifying a causal link between prolactin signaling pathways and COVID-19 vaccine-induced menstrual changes.		2023
37802967	Hit Discovery using Docking ENriched by GEnerative Modeling (HIDDEN GEM): A Novel Computational Workflow for Accelerated Virtual Screening of Ultra-large Chemical Libraries.		2023
37726809	School of cheminformatics in Latin America.		2023
38066301	Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR.		2023
37697630	Accurate ligand-protein docking in CASP15 using the ClusPro LigTBM server.	Proteins	2023
37547658	PLANTAIN: Diffusion-inspired Pose Score Minimization for Fast and Accurate Molecular Docking.		2023
36644974	Surely you are joking, Mr Docking!	Chem Soc Rev	2023
35142086	Data Mining Meets Machine Learning: A Novel ANN-based Multi-body Interaction Docking Scoring Function (MBI-score) Based on Utilizing Frequent Geometric and Chemical Patterns of Interfacial Atoms in Native Protein-ligand Complexes.	Molecular Informatics	2022
36288772	Integrated approach to elucidate metal-implant related adverse outcome pathways.	Regulatory Toxicology and Pharmacology	2022
35889989	Analyzing the Systems Biology Effects of COVID-19 mRNA Vaccines to Assess Their Safety and Putative Side Effects.	Pathogens	2022
35821746	Allosteric Binders of ACE2 Are Promising Anti-SARS-CoV-2 Agents.	ACS Pharmacology and Translational Science	2022
35691424	Conserved coronavirus proteins as targets of broad-spectrum antivirals.	Antiviral Res	2022
35860225	Small Molecule Antiviral Compound Collection (SMACC): a database to support the discovery of broad-spectrum antiviral drug molecules.		2022
35916740	PreS/MD: Predictor of Sensitization Hazard for Chemical Substances Released From Medical Devices.	Toxicological Sciences	2022
36697952	Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds.		2022
34301575	Moving Towards FAIR Data Practices in Pharmacy Education.	American Journal of Pharmaceutical Education	2022
35313579	Allosteric binders of ACE2 are promising anti-SARS-CoV-2 agents.		2022
35192406	STopTox: An Alternative to Animal Testing for Acute Systemic and Topical Toxicity.	Environmental Health Perspectives	2022
35182735	Defining clinical outcome pathways.	Drug Discov Today	2022
34718207	Knowledge-based approaches to drug discovery for rare diseases.	Drug Discovery Today	2022
34696294	Shedding the Light on Post-Vaccine Myocarditis and Pericarditis in COVID-19 and Non-COVID-19 Vaccine Recipients.	Vaccines	2021
35935266	Novel computational models offer alternatives to animal testing for assessing eye irritation and corrosion potential of chemicals.		2021
34242083	Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite.	Environ Health Perspect	2021
34233495	Curated Data In - Trustworthy <i>In Silico</i> Models Out: The Impact of Data Quality on the Reliability of Artificial Intelligence Models as Alternatives to Animal Testing.	Altern Lab Anim	2021
34119691	Learning Drug-Disease-Target Embedding (DDTE) from knowledge graphs to inform drug repurposing hypotheses.	Journal of Biomedical Informatics	2021
33533614	Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods.	Journal of Chemical Information and Modeling	2021
34283031	A Biomedical Knowledge Graph System to Propose Mechanistic Hypotheses for Real-World Environmental Health Observations: Cohort Study and Informatics Application.	JMIR Med Inform	2021
34212944	A critical overview of computational approaches employed for COVID-19 drug discovery.	Chem Soc Rev	2021
33667090	ZINC Express: A Virtual Assistant for Purchasing Compounds Annotated in the ZINC Database.	Journal of Chemical Information and Modeling	2021
33929906	CATMoS: Collaborative Acute Toxicity Modeling Suite.	Environ Health Perspect	2021
33919342	Identification of Tumor-Specific MRI Biomarkers Using Machine Learning (ML).	Diagnostics	2021
33175089	COVID-KOP: integrating emerging COVID-19 data with the ROBOKOP database.	Bioinformatics	2021
32673477	Pred-Skin: A Web Portal for Accurate Prediction of Human Skin Sensitizers.	Chemical Research in Toxicology	2021
33405340	QSAR Modeling of SARS-CoV M<sup>pro</sup> Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS-CoV-2.	Mol Inform	2021
33393291	OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design.	Journal of Chemical Information and Modeling	2021
34783553	COVID-19 Knowledge Extractor (COKE): A Curated Repository of Drug-Target Associations Extracted from the CORD-19 Corpus of Scientific Publications on COVID-19.	J Chem Inf Model	2021
34647794	Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite.	Environ Health Perspect	2021
33269341	COVID-19 Knowledge Extractor (COKE): A Tool and a Web Portal to Extract Drug - Target Protein Associations from the CORD-19 Corpus of Scientific Publications on COVID-19.		2020
32074470	CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity.	Environ Health Perspect	2020
31838952	An atypical heterotrimeric GÎ± protein has substantially reduced nucleotide binding but retains nucleotide-independent interactions with its cognate RGS protein and GÎ²Î³ dimer.	Journal of Biomolecular Structure and Dynamics	2020
32356548	QSAR without borders.	Chem Soc Rev	2020
32226594	NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for <i>in silico</i> nanosafety assessment.	Comput Struct Biotechnol J	2020
32101004	Joint Virtual Special Issue on Computational Toxicology.	Journal of Chemical Information and Modeling	2020
32451736	Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19.	Pharmaceutical Research	2020
32441715	Correction: QSAR without borders.	Chem Soc Rev	2020
33378854	Editorial: Method and Data Sharing and Reproducibility of Scientific Results.	J Chem Inf Model	2020