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Publications in Information Sciences

Ligand-Based Discovery of a New Scaffold for Allosteric Modulation of the Μ-Opioid Receptor

Journal of Chemical Information and Modeling
Computer Science ApplicationsChemistryChemical EngineeringLibraryInformation Sciences
2015English

Virtual Environment for Studying the Docking Interactions of Rigid Biomolecules With Haptics

Journal of Chemical Information and Modeling
Computer Science ApplicationsChemistryChemical EngineeringLibraryInformation Sciences
2017English

Structure and Dynamics of the CRISPR–Cas9 Catalytic Complex

Journal of Chemical Information and Modeling
Computer Science ApplicationsChemistryChemical EngineeringLibraryInformation Sciences
2019English

Differential Compound Prioritization via Bi-Directional Selectivity Push With Power

Journal of Chemical Information and Modeling
Computer Science ApplicationsChemistryChemical EngineeringLibraryInformation Sciences
2017English

Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

Journal of Chemical Information and Modeling
Computer Science ApplicationsChemistryChemical EngineeringLibraryInformation Sciences
2012English

Rigorous Treatment of Multispecies Multimode Ligand−Receptor Interactions in 3d-Qsar: CoMFA Analysis of Thyroxine Analogs Binding to Transthyretin

Journal of Chemical Information and Modeling
Computer Science ApplicationsChemistryChemical EngineeringLibraryInformation Sciences
2011English

Docking Studies on Isoform-Specific Inhibition of Phosphoinositide-3-Kinases

Journal of Chemical Information and Modeling
Computer Science ApplicationsChemistryChemical EngineeringLibraryInformation Sciences
2010English

Deep Reinforcement Learning for Multiparameter Optimization in De Novo Drug Design

Journal of Chemical Information and Modeling
Computer Science ApplicationsChemistryChemical EngineeringLibraryInformation Sciences
2019English

Parameter Choice Matters: Validating Probe Parameters for Use in Mixed-Solvent Simulations

Journal of Chemical Information and Modeling
Computer Science ApplicationsChemistryChemical EngineeringLibraryInformation Sciences
2014English

ZINClick V.18: Expanding Chemical Space of 1,2,3-Triazoles

Journal of Chemical Information and Modeling
Computer Science ApplicationsChemistryChemical EngineeringLibraryInformation Sciences
2018English

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