Alexander Tropsha

ORCID

Publication Activity (10 Years)

Years Active: 1994-2024
Publications (10 Years): 44

Top Venues

Publications

Kathryn E. Kirchoff, James Wellnitz, Joshua E. Hochuli, Travis Maxfield, Konstantin I. Popov, Shawn M. Gomez, Alexander Tropsha
Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search. ECIR (2) (2024)
Yunni Qu, James Wellnitz, Alexander Tropsha, Junier Oliva
EMOE: Expansive Matching of Experts for Robust Uncertainty Based Rejection. CoRR (2024)
James Wellnitz, Holli-Joi Martin, Mohammad Anwar Hossain, Marielle Rath, Colton Fox, Konstantin I. Popov, Timothy M. Willson, Eugene N. Muratov, Alexander Tropsha
STOPLIGHT: A Hit Scoring Calculator. J. Chem. Inf. Model. 64 (11) (2024)
Kathryn E. Kirchoff, Travis Maxfield, Alexander Tropsha, Shawn M. Gomez
SALSA: Semantically-Aware Latent Space Autoencoder. AAAI (2024)
Michael Brocidiacono, Paul G. Francoeur, Rishal Aggarwal, Konstantin I. Popov, David Ryan Koes, Alexander Tropsha
BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening. J. Chem. Inf. Model. 64 (7) (2024)
Kathryn E. Kirchoff, James Wellnitz, Joshua E. Hochuli, Travis Maxfield, Konstantin I. Popov, Shawn M. Gomez, Alexander Tropsha
Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search. CoRR (2024)
Kara Schatz, Alexander Tropsha, Rada Chirkova
GAME: Improving Efficiency and Effectiveness of Knowledge-Graph Rule Mining via Data Reduction. BigData (2023)
Karla Gonzalez-Ponce, Carolina Horta Andrade, Fiona Hunter, Johannes Kirchmair, Karina Martínez-Mayorga, José L. Medina-Franco, Matthias Rarey, Alexander Tropsha, Alexandre Varnek, Barbara Zdrazil
School of cheminformatics in Latin America. J. Cheminformatics 15 (1) (2023)
Kathryn E. Kirchoff, Travis Maxfield, Alexander Tropsha, Shawn M. Gomez
SALSA: Semantically-Aware Latent Space Autoencoder. CoRR (2023)
Pei-Yu Hou, Daniel Robert Korn, Cleber C. Melo-Filho, David R. Wright, Alexander Tropsha, Rada Chirkova
Compact Walks: Taming Knowledge-Graph Embeddings with Domain- and Task-Specific Pathways. SIGMOD Conference (2022)
Kara Schatz, Daniel Korn, Alexander Tropsha, Rada Chirkova
Workflow for Domain- and Task-Sensitive Curation of Knowledge Graphs, with Use Case of DRKG. Big Data (2022)
Malvika Pillai, Javed Mostafa, Alexander Tropsha, Amanda Seyerle, Jamie Arguello, Di Wu
Using natural language processing to predict oral cancer risk with dental pathology notes¬¬. AMIA (2022)
Mohit Pandey, Michael Fernández, Francesco Gentile, Olexandr Isayev, Alexander Tropsha, Abraham C. Stern, Artem Cherkasov
The transformational role of GPU computing and deep learning in drug discovery. Nat. Mach. Intell. 4 (3) (2022)
Sankalp Jain, Vishal B. Siramshetty, Vinicius M. Alves, Eugene N. Muratov, Nicole C. Kleinstreuer, Alexander Tropsha, Marc C. Nicklaus, Anton Simeonov, Alexey V. Zakharov
Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods. J. Chem. Inf. Model. 61 (2) (2021)
Tesia M. Bobrowski, Daniel Robert Korn, Eugene N. Muratov, Alexander Tropsha
ZINC Express: A Virtual Assistant for Purchasing Compounds Annotated in the ZINC Database. J. Chem. Inf. Model. 61 (3) (2021)
Daniel Robert Korn, Vera Pervitsky, Tesia M. Bobrowski, Vinicius M. Alves, Charles Schmitt, Chris Bizon, Nancy Baker, Rada Chirkova, Artem Cherkasov, Eugene N. Muratov, Alexander Tropsha
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. 61 (12) (2021)
Changsung Moon, Chunming Jin, Xialan Dong, Saad Mohammad Abrar, Weifan Zheng, Rada Y. Chirkova, Alexander Tropsha
Learning Drug-Disease-Target Embedding (DDTE) from knowledge graphs to inform drug repurposing hypotheses. J. Biomed. Informatics 119 (2021)
Daniel Robert Korn, Tesia M. Bobrowski, Michael Li, Yaphet Kebede, Patrick Wang, Phillips Owen, Gaurav Vaidya, Eugene N. Muratov, Rada Chirkova, Chris Bizon, Alexander Tropsha
COVID-KOP: integrating emerging COVID-19 data with the ROBOKOP database. Bioinform. 37 (4) (2021)
Maria Korshunova, Boris Ginsburg, Alexander Tropsha, Olexandr Isayev
OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design. J. Chem. Inf. Model. 61 (1) (2021)
Kara Schatz, Cleber C. Melo-Filho, Alexander Tropsha, Rada Chirkova
Explaining Drug-Discovery Hypotheses Using Knowledge-Graph Patterns. IEEE BigData (2021)
Vinicius M. Alves, Stephen J. Capuzzi, Rodolpho C. Braga, Daniel Robert Korn, Joshua E. Hochuli, Kyle H. Bowler, Adam Yasgar, Ganesha Rai, Anton Simeonov, Eugene N. Muratov, Alexey V. Zakharov, Alexander Tropsha
SCAM Detective: Accurate Predictor of Small, Colloidally Aggregating Molecules. J. Chem. Inf. Model. 60 (8) (2020)
Kenneth M. Merz Jr., Rommie E. Amaro, Zoe Cournia, Matthias Rarey, Thereza A. Soares, Alexander Tropsha, Habibah A. Wahab, Renxiao Wang
Editorial: Method and Data Sharing and Reproducibility of Scientific Results. J. Chem. Inf. Model. 60 (12) (2020)
Rahul Yedida, Saad Mohammad Abrar, Cleber C. Melo-Filho, Eugene N. Muratov, Rada Chirkova, Alexander Tropsha
Text Mining to Identify and Extract Novel Disease Treatments From Unstructured Datasets. CoRR (2020)
Igor V. Tetko, Alexander Tropsha
Joint Virtual Special Issue on Computational Toxicology. J. Chem. Inf. Model. 60 (3) (2020)
Karamarie Fecho, Chris Bizon, Frederick W. Miller, Shepherd Schurman, Charles Schmitt, William Xue, Patrick Wang, Kenneth D. Morton, Steven Cox, Alexander Tropsha
Use of the Open ROBOKOP Knowledge Graph-Based Application to Provide Mechanistic Explanations for Observed Associations between Environmental Exposures and Immune-Mediated Diseases. AMIA (2020)
Steven Cox, Xialan Dong, Ruhi Rai, Laura Christopherson, Weifan Zheng, Alexander Tropsha, Charles Schmitt
A semantic similarity based methodology for predicting protein-protein interactions: Evaluation with P53-interacting kinases. J. Biomed. Informatics 111 (2020)
Michael Fernández, Fuqiang Ban, Godwin Woo, Olexandr Isayev, Carl Perez, Valery Fokin, Alexander Tropsha, Artem Cherkasov
Quantitative Structure-Price Relationship (QS$R) Modeling and the Development of Economically Feasible Drug Discovery Projects. J. Chem. Inf. Model. 59 (4) (2019)
Kenneth Morton, Patrick Wang, Chris Bizon, Steven Cox, James P. Balhoff, Yaphet Kebede, Karamarie Fecho, Alexander Tropsha
ROBOKOP: an abstraction layer and user interface for knowledge graphs to support question answering. Bioinform. 35 (24) (2019)
Sherif Farag, Rachel M. Bleich, Elizabeth A. Shank, Olexandr Isayev, Albert A Bowers, Alexander Tropsha
Inter-Modular Linkers play a crucial role in governing the biosynthesis of non-ribosomal peptides. Bioinform. 35 (19) (2019)
Karamarie Fecho, Emily R. Pfaff, Hao Xu, James Champion, Steve Cox, Lisa Stillwell, David B. Peden, Chris Bizon, Ashok K. Krishnamurthy, Alexander Tropsha, Stanley C. Ahalt
A novel approach for exposing and sharing clinical data: the Translator Integrated Clinical and Environmental Exposures Service. J. Am. Medical Informatics Assoc. 26 (10) (2019)
Chris Bizon, Steven Cox, James P. Balhoff, Yaphet Kebede, Patrick Wang, Kenneth Morton, Karamarie Fecho, Alexander Tropsha
ROBOKOP KG and KGB: Integrated Knowledge Graphs from Federated Sources. J. Chem. Inf. Model. 59 (12) (2019)
Stephen J. Capuzzi, Thomas E. Thornton, Kammy Liu, Nancy Baker, Wai In Lam, Colin P. O'banion, Eugene N. Muratov, Diane Pozefsky, Alexander Tropsha
Chemotext: A Publicly Available Web Server for Mining Drug-Target-Disease Relationships in PubMed. J. Chem. Inf. Model. 58 (2) (2018)
Dimitris K. Agrafiotis, M. Katharine Holloway, Scott A. Johnson, Charles H. Reynolds, Terry R. Stouch, Alexander Tropsha, Chris L. Waller
Chemistry, information and Frank: a tribute to Frank Brown. J. Comput. Aided Mol. Des. 32 (7) (2018)
Hanoch Senderowitz, Alexander Tropsha
Materials Informatics. J. Chem. Inf. Model. 58 (12) (2018)
Yen S. Low, Vinicius M. Alves, Denis Fourches, Alexander Sedykh, Carolina Horta Andrade, Eugene N. Muratov, Ivan Rusyn, Alexander Tropsha
Chemistry-Wide Association Studies (CWAS): A Novel Framework for Identifying and Interpreting Structure-Activity Relationships. J. Chem. Inf. Model. 58 (11) (2018)
Vinicius M. Alves, Alexander Golbraikh, Stephen J. Capuzzi, Kammy Liu, Wai In Lam, Daniel Robert Korn, Diane Pozefsky, Carolina Horta Andrade, Eugene N. Muratov, Alexander Tropsha
Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure-Activity Relationship Models. J. Chem. Inf. Model. 58 (6) (2018)
Hanoch Senderowitz, Alexander Tropsha
Materials Informatics. J. Chem. Inf. Model. 58 (7) (2018)
Stephen J. Capuzzi, Ian Sang-June Kim, Wai In Lam, Thomas E. Thornton, Eugene N. Muratov, Diane Pozefsky, Alexander Tropsha
Chembench: A Publicly Accessible, Integrated Cheminformatics Portal. J. Chem. Inf. Model. 57 (2) (2017)
Rodolpho C. Braga, Vinicius M. Alves, Eugene N. Muratov, Judy Strickland, Nicole C. Kleinstreuer, Alexander Tropsha, Carolina Horta Andrade
Pred-Skin: A Fast and Reliable Web Application to Assess Skin Sensitization Effect of Chemicals. J. Chem. Inf. Model. 57 (5) (2017)
Stephen J. Capuzzi, Eugene N. Muratov, Alexander Tropsha
Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundS. J. Chem. Inf. Model. 57 (3) (2017)
Mariya Popova, Olexandr Isayev, Alexander Tropsha
Deep Reinforcement Learning for De-Novo Drug Design. CoRR (2017)
Regina Politi, Marino Convertino, Konstantin Popov, Nikolay V. Dokholyan, Alexander Tropsha
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. J. Chem. Inf. Model. 56 (6) (2016)
Denis Fourches, Eugene N. Muratov, Alexander Tropsha
Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation. J. Chem. Inf. Model. 56 (7) (2016)
Yen S. Low, Ola Caster, Tomas Bergvall, Denis Fourches, Xiaoling Zang, G. Niklas Norén, Ivan Rusyn, I. Ralph Edwards, Alexander Tropsha
Cheminformatics-aided pharmacovigilance: application to Stevens-Johnson Syndrome. J. Am. Medical Informatics Assoc. 23 (5) (2016)
Denis Fourches, Regina Politi, Alexander Tropsha
Target-Specific Native/Decoy Pose Classifier Improves the Accuracy of Ligand Ranking in the CSAR 2013 Benchmark. J. Chem. Inf. Model. 55 (1) (2015)
Kenneth M. Merz Jr., Matthias Rarey, Alexander Tropsha, Habibah A. Wahab
Letter from the Editors. J. Chem. Inf. Model. 55 (4) (2015)
David L. J. Alexander, Alexander Tropsha, David A. Winkler
: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models. J. Chem. Inf. Model. 55 (7) (2015)
Denis Fourches, Alexander Tropsha
Fishing out the signal in polypharmacological high-throughput screening data using novel navigator cheminformatics software. J. Cheminformatics 6 (S-1) (2014)
Yen S. Low, Alexander Sedykh, Denis Fourches, Alexander Tropsha
Chemistry-wide association studies (CWAS) to determine joint toxicity effects of co-occurring chemical features. J. Cheminformatics 6 (S-1) (2014)
Denis Fourches, Maria F. Sassano, Bryan L. Roth, Alexander Tropsha
HTS navigator: freely accessible cheminformatics software for analyzing high-throughput screening data. Bioinform. 30 (4) (2014)
Alexander Golbraikh, Eugene N. Muratov, Denis Fourches, Alexander Tropsha
Data Set Modelability by QSAR. J. Chem. Inf. Model. 54 (1) (2014)
Man Luo, Xiang Simon Wang, Bryan L. Roth, Alexander Golbraikh, Alexander Tropsha
Ligands. J. Chem. Inf. Model. 54 (2) (2014)
Liying Zhang, Denis Fourches, Alexander Sedykh, Hao Zhu, Alexander Golbraikh, Sean Ekins, Julie Clark, Michele C. Connelly, Martina Sigal, Dena Hodges, Armand Guiguemde, R. Kiplin Guy, Alexander Tropsha
Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual Screening. J. Chem. Inf. Model. 53 (2) (2013)
Jingshan Huang, Jun Huan, Alexander Tropsha, Jiangbo Dang, He Zhang, Min Xiong
Semantics-driven frequent data pattern mining on electronic health records for effective adverse drug event monitoring. BIBM (2013)
Denis Fourches, Eugene N. Muratov, Feng Ding, Nikolay V. Dokholyan, Alexander Tropsha
Predicting Binding Affinity of CSAR Ligands Using Both Structure-Based and Ligand-Based Approaches. J. Chem. Inf. Model. 53 (8) (2013)
Elebeoba E. May, Andrei Leitão, Alexander Tropsha, Tudor I. Oprea
A systems chemical biology study of malate synthase and isocitrate lyase inhibition in Mycobacterium tuberculosis during active and NRP growth. Comput. Biol. Chem. 47 (2013)
Jui-Hua Hsieh, Shuangye Yin, Xiang S. Wang, Shubin Liu, Nikolay V. Dokholyan, Alexander Tropsha
Cheminformatics Meets Molecular Mechanics: A Combined Application of Knowledge-Based Pose Scoring and Physical Force Field-Based Hit Scoring Functions Improves the Accuracy of Structure-Based Virtual Screening. J. Chem. Inf. Model. 52 (1) (2012)
Todd Martin, Paul Harten, Douglas M. Young, Eugene N. Muratov, Alexander Golbraikh, Hao Zhu, Alexander Tropsha
Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling? J. Chem. Inf. Model. 52 (10) (2012)
Jui-Hua Hsieh, Shuangye Yin, Shubin Liu, Alexander Sedykh, Nikolay V. Dokholyan, Alexander Tropsha
Combined Application of Cheminformatics- and Physical Force Field-Based Scoring Functions Improves Binding Affinity Prediction for CSAR Data Sets. J. Chem. Inf. Model. 51 (9) (2011)
Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Artem Cherkasov, Jiazhong Li, Paola Gramatica, Katja Hansen, Timon Schroeter, Klaus-Robert Müller, Lili Xi, Huanxiang Liu, Xiaojun Yao, Tomas Öberg, Farhad Hormozdiari, Phuong Dao, Süleyman Cenk Sahinalp, Roberto Todeschini, Pavel G. Polishchuk, Anatoly G. Artemenko, Victor Kuzmin, Todd Martin, Douglas M. Young, Denis Fourches, Eugene N. Muratov, Alexander Tropsha, Igor I. Baskin, Dragos Horvath, Gilles Marcou, Christophe Muller, Alexandre Varnek, Volodymyr V. Prokopenko, Igor V. Tetko
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set. J. Chem. Inf. Model. 50 (12) (2010)
Deepak Bandyopadhyay, Jun Huan, Jinze Liu, Jan F. Prins, Jack Snoeyink, Wei Wang, Alexander Tropsha
Functional neighbors: inferring relationships between nonhomologous protein families using family-specific packing motifs. IEEE Trans. Inf. Technol. Biomed. 14 (5) (2010)
Denis Fourches, Eugene N. Muratov, Alexander Tropsha
Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research. J. Chem. Inf. Model. 50 (7) (2010)
Theo Walker, Christopher M. Grulke, Diane Pozefsky, Alexander Tropsha
Chembench: a cheminformatics workbench. Bioinform. 26 (23) (2010)
Deepak Bandyopadhyay, Jun Huan, Jan F. Prins, Jack Snoeyink, Wei Wang, Alexander Tropsha
Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: II. Case studies and applications. J. Comput. Aided Mol. Des. 23 (11) (2009)
Deepak Bandyopadhyay, Jun Huan, Jan F. Prins, Jack Snoeyink, Wei Wang, Alexander Tropsha
Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: I. Method development. J. Comput. Aided Mol. Des. 23 (11) (2009)
Hao Tang, Xiang S. Wang, Xi-Ping Huang, Bryan L. Roth, Kyle V. Butler, Alan P. Kozikowski, Mira Jung, Alexander Tropsha
Novel Inhibitors of Human Histone Deacetylase (HDAC) Identified by QSAR Modeling of Known Inhibitors, Virtual Screening, and Experimental Validation. J. Chem. Inf. Model. 49 (2) (2009)
Muthukumarasamy Karthikeyan, Subramanian Krishnan, Anil Kumar Pandey, Andreas Bender, Alexander Tropsha
Distributed Chemical Computing Using ChemStar: An Open Source Java Remote Method Invocation Architecture Applied to Large Scale Molecular Data from PubChem. J. Chem. Inf. Model. 48 (4) (2008)
Igor V. Tetko, Iurii Sushko, Anil Kumar Pandey, Hao Zhu, Alexander Tropsha, Ester Papa, Tomas Öberg, Roberto Todeschini, Denis Fourches, Alexandre Varnek
Focusing on Applicability Domain and Overfitting by Variable Selection. J. Chem. Inf. Model. 48 (9) (2008)
Xiang S. Wang, Hao Tang, Alexander Golbraikh, Alexander Tropsha
Combinatorial QSAR Modeling of Specificity and Subtype Selectivity of Ligands Binding to Serotonin Receptors 5HT1E and 5HT1F. J. Chem. Inf. Model. 48 (5) (2008)
Jui-Hua Hsieh, Xiang S. Wang, Denise G. Teotico, Alexander Golbraikh, Alexander Tropsha
NN QSAR modeling and application of the QSAR classifier to virtual screening. J. Comput. Aided Mol. Des. 22 (9) (2008)
Deepak Bandyopadhyay, Jun Huan, Jinze Liu, Jan F. Prins, Jack Snoeyink, Wei Wang, Alexander Tropsha
Functional Neighbors: Inferring Relationships between Non-Homologous Protein Families Using Family-Specific Packing Motifs. BIBM (2008)
Hao Zhu, Alexander Tropsha, Denis Fourches, Alexandre Varnek, Ester Papa, Paola Gramatica, Tomas Öberg, Phuong Dao, Artem Cherkasov, Igor V. Tetko
Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis. J. Chem. Inf. Model. 48 (4) (2008)
Shuxing Zhang, Linyi Wei, Ken Bastow, Weifan Zheng, Arnold Brossi, Kuo-Hsiung Lee, Alexander Tropsha
Antitumor Agents 252. Application of validated QSAR models to database mining: discovery of novel tylophorine derivatives as potential anticancer agents. J. Comput. Aided Mol. Des. 21 (1-3) (2007)
Patricia de Cerqueira Lima, Alexander Golbraikh, Scott Oloff, Yunde Xiao, Alexander Tropsha
Combinatorial QSAR Modeling of P-Glycoprotein Substrates. J. Chem. Inf. Model. 46 (3) (2006)
Scott Oloff, Shuxing Zhang, Nagamani Sukumar, Curt M. Breneman, Alexander Tropsha
Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI). J. Chem. Inf. Model. 46 (2) (2006)
Shuxing Zhang, Alexander Golbraikh, Scott Oloff, Harold Kohn, Alexander Tropsha
A Novel Automated Lazy Learning QSAR (ALL-QSAR) Approach: Method Development, Applications, and Virtual Screening of Chemical Databases Using Validated ALL-QSAR Models. J. Chem. Inf. Model. 46 (5) (2006)
Peter Itskowitz, Alexander Tropsha
Nearest Neighbors QSAR Modeling as a Variational Problem: Theory and Applications. J. Chem. Inf. Model. 45 (3) (2005)
José L. Medina-Franco, Alexander Golbraikh, Scott Oloff, Rafael Castillo, Alexander Tropsha
Nearest Neighbor Method and QSAR-based Database Mining. J. Comput. Aided Mol. Des. 19 (4) (2005)
Alexander Tropsha, Herbert Edelsbrunner
Session Introduction: Biogeometry: Applications of Computational Geometry to Molecular Structure. Pacific Symposium on Biocomputing (2005)
Jun Huan, Deepak Bandyopadhyay, Wei Wang, Jack Snoeyink, Jan F. Prins, Alexander Tropsha
Comparing Graph Representations of Protein Structure for Mining Family-Specific Residue-Based Packing Motifs. J. Comput. Biol. 12 (6) (2005)
Jun Huan, Wei Wang, Deepak Bandyopadhyay, Jack Snoeyink, Jan F. Prins, Alexander Tropsha
Mining protein family specific residue packing patterns from protein structure graphs. RECOMB (2004)
Jun Huan, Wei Wang, Anglina Washington, Jan F. Prins, Ruchir Shah, Alexander Tropsha
Accurate Classification of Protein Structural Families Using Coherent Subgraph Analysis. Pacific Symposium on Biocomputing (2004)
Assia Kovatcheva, Alexander Golbraikh, Scott Oloff, Yun-De Xiao, Weifan Zheng, Peter Wolschann, Gerhard Buchbauer, Alexander Tropsha
Combinatorial QSAR of Ambergris Fragrance Compounds. J. Chem. Inf. Model. 44 (2) (2004)
Bala Krishnamoorthy, Alexander Tropsha
Development of a four-body statistical pseudo-potential to discriminate native from non-native protein conformations. Bioinform. 19 (12) (2003)
Alexander Golbraikh, Min Shen, Zhiyan Xiao, Yun-De Xiao, Kuo-Hsiung Lee, Alexander Tropsha
Rational selection of training and test sets for the development of validated QSAR models. J. Comput. Aided Mol. Des. 17 (2-4) (2003)
Alexander Golbraikh, Alexander Tropsha
QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology. J. Chem. Inf. Comput. Sci. 43 (1) (2003)
Alexander Golbraikh, Danail Bonchev, Alexander Tropsha
Novel ZE-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis. J. Chem. Inf. Comput. Sci. 42 (4) (2002)
Alexander Golbraikh, Alexander Tropsha
Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection. J. Comput. Aided Mol. Des. 16 (5-6) (2002)
Charles H. Reynolds, Alexander Tropsha, Lori B. Pfahler, Ross Druker, Subhas Chakravorty, G. Ethiraj, Weifan Zheng
Diversity and Coverage of Structural Sublibraries Selected Using the SAGE and SCA Algorithms. J. Chem. Inf. Comput. Sci. 41 (6) (2001)
Alexander Golbraikh, Danail Bonchev, Alexander Tropsha
Novel Chirality Descriptors Derived from Molecular Topology. J. Chem. Inf. Comput. Sci. 41 (1) (2001)
Weifan Zheng, Alexander Tropsha
Novel Variable Selection Quantitative Structure-Property Relationship Approach Based on the k-Nearest-Neighbor Principle. J. Chem. Inf. Comput. Sci. 40 (1) (2000)
Dexuan Xie, Alexander Tropsha, Tamar Schlick
An Efficient Projection Protocol for Chemical Databases: Singular Value Decomposition Combined with Truncated-Newton Minimization. J. Chem. Inf. Comput. Sci. 40 (1) (2000)
Xin Chen, Andrew Rusinko III, Alexander Tropsha, S. Stanley Young
Automated Pharmacophore Identification for Large Chemical Data Sets1. J. Chem. Inf. Comput. Sci. 39 (5) (1999)
Xin Chen, Alexander Tropsha
Generalized linear response method: Application to hydration free energy calculations. J. Comput. Chem. 20 (8) (1999)
Weifan Zheng, Sung Jin Cho, Chris L. Waller, Alexander Tropsha
Rational Combinatorial Library Design. 3. Simulated Annealing Guided Evaluation (SAGE) of Molecular Diversity: A Novel Computational Tool for Universal Library Design and Database Mining. J. Chem. Inf. Comput. Sci. 39 (4) (1999)
Sung Jin Cho, Weifan Zheng, Alexander Tropsha
Rational Combinatorial Library Design. 2. Rational Design of Targeted Combinatorial Peptide Libraries Using Chemical Similarity Probe and the Inverse QSAR Approaches. J. Chem. Inf. Comput. Sci. 38 (2) (1998)
Weifan Zheng, Sung Jin Cho, Alexander Tropsha
Rational Combinatorial Library Design. 1. Focus-2D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries. J. Chem. Inf. Comput. Sci. 38 (2) (1998)
Raj K. Singh, Alexander Tropsha, Iosif I. Vaisman
Delaunay Tessellation of Proteins: Four Body Nearest-Neighbor Propensities of Amino Acid Residues. J. Comput. Biol. 3 (2) (1996)
D. L. Hoffman, S. Laiter, Raj K. Singh, Iosif I. Vaisman, Alexander Tropsha
Rapid protein structure classification using one-dimensional structure profiles on the bioSCAN parallel computer. Comput. Appl. Biosci. 11 (6) (1995)
Xiannong Chen, Libero Bartolotti, Khalid Ishaq, Alexander Tropsha
Molecular Simulation of Alkyl Boronic Acids: Molecular Mechanics and Solvation Free Energy Calculations. J. Comput. Chem. 15 (3) (1994)

Alexander Tropsha.css-eqlu8i{font-size:small;padding-left:4px;}

Publication Activity (10 Years)

Top Topics

Top Venues

Alexander Tropsha