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Alexander Tropsha
Researcher at University of North Carolina at Chapel Hill
Publications - 306
Citations - 26956
Alexander Tropsha is an academic researcher from University of North Carolina at Chapel Hill. The author has contributed to research in topics: Quantitative structure–activity relationship & Virtual screening. The author has an hindex of 71, co-authored 288 publications receiving 22898 citations. Previous affiliations of Alexander Tropsha include Kazan Federal University.
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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
Daniel Korn,Vera Pervitsky,Tesia Bobrowski,Vinicius M. Alves,Charles Schmitt,Cristopher Bizon,Nancy C. Baker,Rada Chirkova,Artem Cherkasov,Eugene N. Muratov,Alexander Tropsha +10 more
TL;DR: The CO VID-19 Knowledge Extractor (COKE), a web application to extract, curate, and annotate essential drug-target relationships from the research literature on COVID-19 to assist drug repurposing efforts, is built.
Journal ArticleDOI
Allosteric Binders of ACE2 Are Promising Anti-SARS-CoV-2 Agents
Joshua E. Hochuli,Sankalp Jain,Cleber C. Melo-Filho,Zoe L Sessions,Tesia Bobrowski,Jun Kyoung Choe,John Zheng,Richard T. Eastman,Daniel C. Talley,Ganesha Rai,Anton Simeonov,Alexander Tropsha,Eugene N. Muratov,Bolormaa Baljinnyam,Alexey V. Zakharov +14 more
TL;DR: Investigation of whether compounds that bind the human angiotensin-converting enzyme 2 (ACE2) protein can decrease SARS-CoV-2 replication without impacting ACE2’s natural enzymatic function finds five compounds inhibit the viral life cycle in human cells.
Journal ArticleDOI
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
TL;DR: This novel “multi‐body interaction” pose‐scoring function (MBI‐Score) was validated using two databases, PDBbind and Astex‐85, and it outperformed seven commonly used commercial scoring functions.
Journal ArticleDOI
Graph representation of molecular datasets: applications to dataset visualization and comparison using graph indices
Alexander Tropsha,Denis Fourches +1 more
TL;DR: Results suggest that some graph indices such as the average vertex degree or Randic connectivity index have the ability to discriminate similar vs. dissimilar pairs of datasets and address several other common issues in cheminformatics such as detection of outliers, finding shared regions in chemical and property space, etc.
Posted ContentDOI
Novel Classification of Mono-Molecular Odorants using Standardized Semantic Profiles
TL;DR: A novel uniform representation of odorants can be employed to transform any subjective verbal description of any odorants into standardized semantic profiles that can facilitate automated classification, structure-odor relationship studies, and design of odorant with the desired scent.