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- Jun 27, 2016
Testing the Conformational Hypothesis of Passive Membrane Permeability Using Synthetic Cyclic Peptide Diastereomers
Rezai, et al. J. Am. Chem. Soc. Model., 2006, 128(8), 2510-2511- Publication
- Jun 27, 2016
Simple Predictive Models of Passive Membrane Permeability Incorporating Size-Dependent Membrane-Water Partition
Leung, et al. J. Chem. Inf. Model., 2016, 56(5), 924-929- Publication
- Sep 8, 2015
Testing physical models of passive membrane permeation
Leung, et al. J. Chem. Inf. Model., 2012, 52(6), 1621-1636- Publication
- Sep 8, 2015
Predicting and improving the membrane permeability of peptidic small molecules
Rafi, et al. J. Med. Chem., 2012, 55(7), 3163-3169- Publication
- Sep 8, 2015
Conformational flexibility, internal hydrogen bonding, and passive membrane permeability: Successful in silico prediction of the relative permeabilities of cyclic peptides
Rezai, et al. J. Am. Chem. Soc, 2006, 128, 14073-14080Case Studies
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Design and Optimization of Novel Competitive, Non-peptidic, SARS-CoV-2 Mpro Inhibitors
Jacobs, et al. ACS Medicinal Chemistry Letters, 2023, 14(10)- Publication
- Jun 24, 2024
Study of key residues in MERS-CoV and SARS-CoV-2 main proteases for resistance against clinically applied inhibitors nirmatrelvir and ensitrelvir
Krismer L et al., Npj Viruses, 2024, 2(1), 23- Publication
- Aug 23, 2024
Novel druggable space in human KRAS G13D discovered using structural bioinformatics and a P-loop targeting monoclonal antibody
Jungholm O et al., Scientific Reports, 2024, 14(1), 19656Webinars
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- Sep 11th – Nov 6th, 2024
Computationally-Guided Drug Formulation Webinar Series
Join us this fall for Schrödinger’s Drug Formulation Webinar Series – five webinars in which we will explore how the latest computational modeling tools are impacting the various steps in the pharmaceutical formulation process.
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- Oct 17, 2024
Schrödinger デジタル創薬セミナー: Into the Clinic~計算化学がもたらす創薬プロセスの変貌~第13回
Broadly Impacting Biologics Discovery via Physics-Based Modeling: Antibody Affinity, pH-Sensing and More
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Computational reactivity and catalysis for drug synthesis
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