Works by Tropsha, Alexander
Results: 81
Modeling interactions between Heparan sulfate and proteins based on the Heparan sulfate microarray analysis.
- Published in:
- Glycobiology, 2024, v. 34, n. 7, p. 1, doi. 10.1093/glycob/cwae039
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- Publication type:
- Article
Identifying a causal link between prolactin signaling pathways and COVID-19 vaccine-induced menstrual changes.
- Published in:
- NPJ Vaccines, 2023, v. 8, n. 1, p. 1, doi. 10.1038/s41541-023-00719-6
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- Publication type:
- Article
Computer-Aided Discovery of New Solubility-Enhancing Drug Delivery System.
- Published in:
- Biomolecules (2218-273X), 2020, v. 10, n. 6, p. 913, doi. 10.3390/biom10060913
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- Publication type:
- Article
PreS/MD: Predictor of Sensitization Hazard for Chemical Substances Released From Medical Devices.
- Published in:
- Toxicological Sciences, 2022, v. 189, n. 2, p. 250, doi. 10.1093/toxsci/kfac078
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- Publication type:
- Article
Oy Vey! A Comment on "Machine Learning of Toxicological Big Data Enables Read-Across Structure Activity Relationships Outperforming Animal Test Reproducibility".
- Published in:
- 2019
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- Publication type:
- Letter to the Editor
Predictive Modeling of Chemical Hazard by Integrating Numerical Descriptors of Chemical Structures and Short-term Toxicity Assay Data.
- Published in:
- Toxicological Sciences, 2012, v. 127, n. 1, p. 1, doi. 10.1093/toxsci/kfs095
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- Publication type:
- Article
Quantitative High-Throughput Screening for Chemical Toxicity in a Population-Based In Vitro Model.
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- Toxicological Sciences, 2012, v. 126, n. 2, p. 578, doi. 10.1093/toxsci/kfs023
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- Publication type:
- Article
Predicting Adverse Drug Effects from Literature- and Database-Mined Assertions.
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- 2018
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- Publication type:
- journal article
HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra‐large chemical libraries.
- Published in:
- Molecular Informatics, 2024, v. 43, n. 1, p. 1, doi. 10.1002/minf.202300207
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- Publication type:
- Article
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.
- Published in:
- Molecular Informatics, 2022, v. 41, n. 8, p. 1, doi. 10.1002/minf.202100248
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- Publication type:
- Article
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.
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- Molecular Informatics, 2021, v. 40, n. 1, p. 1, doi. 10.1002/minf.202000113
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- Publication type:
- Article
Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development.
- Published in:
- Molecular Informatics, 2017, v. 36, n. 3, p. n/a, doi. 10.1002/minf.201600082
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- Publication type:
- Article
Comparative Analysis of QSAR-based vs. Chemical Similarity Based Predictors of GPCRs Binding Affinity.
- Published in:
- Molecular Informatics, 2016, v. 35, n. 1, p. 36, doi. 10.1002/minf.201500038
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- Publication type:
- Article
Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity.
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- 2015
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- Publication type:
- Other
Drug Side Effect Profiles as Molecular Descriptors for Predictive Modeling of Target Bioactivity.
- Published in:
- Molecular Informatics, 2015, v. 34, n. 2/3, p. 160, doi. 10.1002/minf.201400134
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- Publication type:
- Article
The Development of Novel Chemical Fragment-Based Descriptors Using Frequent Common Subgraph Mining Approach and Their Application in QSAR Modeling.
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- Molecular Informatics, 2014, v. 33, n. 3, p. 201, doi. 10.1002/minf.201300165
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- Publication type:
- Article
Using Graph Indices for the Analysis and Comparison of Chemical Datasets.
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- Molecular Informatics, 2013, v. 32, n. 9/10, p. 827, doi. 10.1002/minf.201300076
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- Publication type:
- Article
Best Practices for QSAR Model Development, Validation, and Exploitation.
- Published in:
- Molecular Informatics, 2010, v. 29, n. 6/7, p. 476, doi. 10.1002/minf.201000061
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- Publication type:
- Article
Computer-aided design of carbon nanotubes with the desired bioactivity and safety profiles.
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- Nanotoxicology, 2016, v. 10, n. 3, p. 374, doi. 10.3109/17435390.2015.1073397
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- Publication type:
- Article
Curated Data In — Trustworthy In Silico Models Out: The Impact of Data Quality on the Reliability of Artificial Intelligence Models as Alternatives to Animal Testing.
- Published in:
- Alternatives to Laboratory Animals, 2021, v. 49, n. 3, p. 73, doi. 10.1177/02611929211029635
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- Publication type:
- Article
ExEmPLAR (Extracting, Exploring, and Embedding Pathways Leading to Actionable Research): a user-friendly interface for knowledge graph mining.
- Published in:
- 2024
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- Publication type:
- Case Study
COVID-KOP: integrating emerging COVID-19 data with the ROBOKOP database.
- Published in:
- Bioinformatics, 2021, v. 37, n. 4, p. 586, doi. 10.1093/bioinformatics/btaa718
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- Publication type:
- Article
ROBOKOP: an abstraction layer and user interface for knowledge graphs to support question answering.
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- Bioinformatics, 2019, v. 35, n. 24, p. 5382, doi. 10.1093/bioinformatics/btz604
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- Publication type:
- Article
Inter-Modular Linkers play a crucial role in governing the biosynthesis of non-ribosomal peptides.
- Published in:
- Bioinformatics, 2019, v. 35, n. 19, p. 3584, doi. 10.1093/bioinformatics/btz127
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- Publication type:
- Article
Identification of Tumor-Specific MRI Biomarkers Using Machine Learning (ML).
- Published in:
- Diagnostics (2075-4418), 2021, v. 11, n. 5, p. 742, doi. 10.3390/diagnostics11050742
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- Publication type:
- Article
One size does not fit all: revising traditional paradigms for assessing accuracy of QSAR models used for virtual screening.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00948-y
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- Publication type:
- Article
Activity prediction and identification of mis-annotated chemical compounds using extreme descriptors.
- Published in:
- Journal of Chemometrics, 2016, v. 30, n. 3, p. 99, doi. 10.1002/cem.2776
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- Publication type:
- Article
STopTox: An in Silico Alternative to Animal Testing for Acute Systemic and Topical Toxicity.
- Published in:
- Environmental Health Perspectives, 2022, v. 130, n. 2, p. 027012-1, doi. 10.1289/EHP9341
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- Publication type:
- Article
Conditional Toxicity Value (CTV) Predictor: An In Silico Approach for Generating Quantitative Risk Estimates for Chemicals.
- Published in:
- Environmental Health Perspectives, 2018, v. 126, n. 5, p. 1, doi. 10.1289/EHP2998
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- Publication type:
- Article
Chemistry, information and Frank: a tribute to Frank Brown.
- Published in:
- 2018
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- Publication type:
- Obituary
Universal fragment descriptors for predicting properties of inorganic crystals.
- Published in:
- Nature Communications, 2017, v. 8, n. 6, p. 15679, doi. 10.1038/ncomms15679
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- Publication type:
- Article
Clozapine-induced agranulocytosis is associated with rare HLA-DQB1 and HLA-B alleles.
- Published in:
- Nature Communications, 2014, v. 5, n. 9, p. 4757, doi. 10.1038/ncomms5757
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- Publication type:
- Article
Making sense from antisense: A review of experimental data and developing ideas on sense-antisense peptide recognition.
- Published in:
- Journal of Molecular Recognition, 1992, v. 5, n. 2, p. 43, doi. 10.1002/jmr.300050202
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- Publication type:
- Article
Energetic decomposition of the α-helix-coil equilibrium of a dynamic model system.
- Published in:
- Biopolymers, 1996, v. 39, n. 4, p. 479, doi. 10.1002/(SICI)1097-0282(199610)39:4<479::AID-BIP1>3.0.CO;2-U
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- Publication type:
- Article
Identifying a causal link between prolactin signaling pathways and COVID-19 vaccine-induced menstrual changes.
- Published in:
- NPJ Vaccines, 2023, v. 8, n. 1, p. 1, doi. 10.1038/s41541-023-00719-6
- By:
- Publication type:
- Article
Shedding the Light on Post-Vaccine Myocarditis and Pericarditis in COVID-19 and Non-COVID-19 Vaccine Recipients.
- Published in:
- Vaccines, 2021, v. 9, n. 10, p. 1186, doi. 10.3390/vaccines9101186
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- Publication type:
- Article
A Novel Machine Learning Model and a Web Portal for Predicting the Human Skin Sensitization Effects of Chemical Agents.
- Published in:
- Toxics, 2024, v. 12, n. 11, p. 803, doi. 10.3390/toxics12110803
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- Publication type:
- Article
Analyzing the Systems Biology Effects of COVID-19 mRNA Vaccines to Assess Their Safety and Putative Side Effects.
- Published in:
- Pathogens, 2022, v. 11, n. 7, p. N.PAG, doi. 10.3390/pathogens11070743
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- Publication type:
- Article
On the importance of data curation for knowledge mining in antiviral research.
- Published in:
- Science Progress, 2025, v. 108, n. 1, p. 1, doi. 10.1177/00368504241301535
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- Publication type:
- Article
Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection.
- Published in:
- Molecular Diversity, 2000, v. 5, n. 4, p. 231, doi. 10.1023/A:1021372108686
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- Publication type:
- Article
A data science roadmap for open science organizations engaged in early-stage drug discovery.
- Published in:
- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-49777-x
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- Publication type:
- Article
Modernization of Enoxaparin Molecular Weight Determination Using Homogeneous Standards.
- Published in:
- Pharmaceuticals (14248247), 2017, v. 10, n. 3, p. 66, doi. 10.3390/ph10030066
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- Publication type:
- Article
HIV-1 protease function and structure studies with the simplicial neighborhood analysis of protein packing method.
- Published in:
- Proteins, 2008, v. 73, n. 3, p. 742, doi. 10.1002/prot.22094
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- Publication type:
- Article
Evaluation of the relative stability of liganded versus ligand-free protein conformations using Simplicial Neighborhood Analysis of Protein Packing (SNAPP) method.
- Published in:
- Proteins, 2004, v. 56, n. 4, p. 828, doi. 10.1002/prot.20131
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- Publication type:
- Article
Lattice protein folding with two and four-body statistical potentials.
- Published in:
- Proteins, 2001, v. 43, n. 2, p. 161, doi. 10.1002/1097-0134(20010501)43:2<161::AID-PROT1028>3.0.CO;2-F
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- Publication type:
- Article
The 'random-coil' state of proteins: Comparison of database statistics and molecular simulations.
- Published in:
- Proteins, 1999, v. 36, n. 4, p. 407, doi. 10.1002/(SICI)1097-0134(19990901)36:4<407::AID-PROT4>3.0.CO;2-1
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- Publication type:
- Article
Autoimmunity is triggered by cPR-3(105-201), a protein complementary to human autoantigen proteinase-3.
- Published in:
- Nature Medicine, 2004, v. 10, n. 1, p. 72, doi. 10.1038/nm968
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- Publication type:
- Article
HTS navigator: freely accessible cheminformatics software for analyzing high-throughput screening data.
- Published in:
- Bioinformatics, 2014, v. 30, n. 4, p. 588, doi. 10.1093/bioinformatics/btt718
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- Publication type:
- Article
Chembench: a cheminformatics workbench.
- Published in:
- Bioinformatics, 2010, v. 26, n. 23, p. 3000, doi. 10.1093/bioinformatics/btq556
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- Publication type:
- Article
Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds.
- Published in:
- Communications Chemistry, 2022, v. 5, n. 1, p. 1, doi. 10.1038/s42004-022-00733-0
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- Publication type:
- Article