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Publications in Information Sciences

Coping With Unbalanced Class Data Sets in Oral Absorption Models

Journal of Chemical Information and Modeling
Computer Science ApplicationsChemistryChemical EngineeringLibraryInformation Sciences
2013English

STACKED – Solvation Theory of Aromatic Complexes as Key for Estimating Drug Binding

Journal of Chemical Information and Modeling
Computer Science ApplicationsChemistryChemical EngineeringLibraryInformation Sciences
2020English

Anisotropic Solvent Model of the Lipid Bilayer. 1. Parameterization of Long-Range Electrostatics and First Solvation Shell Effects

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

Influence of Varying Training Set Composition and Size on Support Vector Machine-Based Prediction of Active Compounds

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

Holo-Like and Druggable Protein Conformations From Enhanced-Sampling of Binding Pocket Shape

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

Issue Publication Information

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

Role of Water in Ligand Binding to Maltose-Binding Protein: Insight From a New Docking Protocol Based on the 3d-Rism-Kh Molecular Theory of Solvation

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

Chembench: A Publicly Accessible, Integrated Cheminformatics Portal

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

PHOENIX: A Scoring Function for Affinity Prediction Derived Using High-Resolution Crystal Structures and Calorimetry Measurements

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

Ligity: A Non-Superpositional, Knowledge-Based Approach to Virtual Screening

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

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