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Theoretical and Computational Chemistry

Working Paper

OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design

Mariya Popova, Boris Ginsburg, Alexander Tropsha, Olexandr Isayev

1,597

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Biological and Medicinal Chemistry

Working Paper

COVID-KOP: Integrating Emerging COVID-19 Data with the ROBOKOP Database

Daniel Korn, Tesia Bobrowski, Michael Li, Yaphet Kebede, Patrick Wang, Phillips Owen, Gaurav Vaidya, Eugene Muratov, Rada Chirkova, Cristopher Bizon, Alexander Tropsha

715

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Theoretical and Computational Chemistry

Working Paper

BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening

Michael Brocidiacono, Paul Francoeur, Rishal Aggarwal, Konstantin Popov, David Koes, Alexander Tropsha

934

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Agriculture and Food Chemistry

Working Paper

Novel Classification of Mono-Molecular Odorants using Standardized Semantic Profiles

Andrew Thieme, Daniel Korn, Vinicius Alves, Eugene Muratov, Alexander Tropsha

336

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds.

Vinicius Alves, Adam Yasgar, James Wellnitz, Ganesha Bantukallu, Marielle Rath, Rodolpho Braga, Stephen Capuzzi, Anton Simeonov, Eugene Muratov, Alexey Zakharov, Alexander Tropsha

326

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Biological and Medicinal Chemistry

Working Paper

Novel Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web-Tool for Triaging Compounds with Undesired PK Profiles

Marielle Rath, James Wellnitz, Holli-Joi Martin, Cleber Melo-Filho, Joshua Hochuli, Guilherme Martins da Silva, Jon-Michael Beasley, Travis Maxfield, Zoe Sessions, Konstantin Popov, Alexey Zakharov, Artem Cherkasov, Vinicius Alves, Eugene Muratov, Alexander Tropsha

415

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Theoretical and Computational Chemistry

Working Paper

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 Alves, Charles Schmitt, Cristopher Bizon, Nancy Baker, Rada Chirkova, Artem Cherkasov, Eugene Muratov, Alexander Tropsha

601

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1

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Theoretical and Computational Chemistry

Working Paper

Computational Models Identify Several FDA Approved or Experimental Drugs as Putative Agents Against SARS-CoV-2

Tesia Bobrowski, Vinicius Alves, Cleber C. Melo-Filho, Daniel Korn, Scott S. Auerbach, Charles Schmitt, Eugene Muratov, Alexander Tropsha

1,421

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4

Citations

Theoretical and Computational Chemistry

Working Paper

STopTox: An In-Silico Alternative to Animal Testing for Acute Systemic and TOPical TOXicity

Joyce V. V. B. Borba, Vinicius Alves, Rodolpho Braga, Daniel Korn, Kirsten Overdahl, Arthur C. Silva, Steven Hall, Erik Overdahl, Judy Strickland, DAvid Allen, Nicole Kleinstreuer, Carolina Andrade, Eugene Muratov, Alexander Tropsha

805

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2

Citations

Theoretical and Computational Chemistry

Working Paper

A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

Maria Korshunova, Niles Huang, Stephen Capuzzi, Dmytro S. Radchenko, Olena Savych, Yuriy S. Moroz, Carrow Wells, Timothy M. Willson, Alexander Tropsha, Olexandr Isayev

1,068

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3

Citations

Refine Search

14 results in Alexander Tropsha in Authors: Alexander Tropsha

OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design

COVID-KOP: Integrating Emerging COVID-19 Data with the ROBOKOP Database

BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening

Novel Classification of Mono-Molecular Odorants using Standardized Semantic Profiles

Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds.

Novel Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web-Tool for Triaging Compounds with Undesired PK Profiles

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

Computational Models Identify Several FDA Approved or Experimental Drugs as Putative Agents Against SARS-CoV-2

STopTox: An In-Silico Alternative to Animal Testing for Acute Systemic and TOPical TOXicity

A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

14 results in Authors: Alexander Tropsha