- Publication
- Apr 15, 2023
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation
Shan Sun, et al. Journal of Chemical Information and Modeling, 2023- Publication
- Dec 27, 2022
Target-template relationships in protein structure prediction and their effect on the accuracy of thermostability calculations
Muyun Lihan, et al. Protein Science, 2023, 32(2)- Publication
- Jan 11, 2023
Structure-Activity Relationship Studies of Antimalarial Plasmodium Proteasome Inhibitors-Part II
Hao Zhang, et al. Journal of Medicinal Chemistry, 2023, 66(2), 1484-1508- Publication
- Mar 10, 2023
Benchmark and Refinement of AlphaFold2 Structures for Hit Discovery
Yuqi Zhang, et al. Journal of Chemical Information and Modeling, 2023, 63(6), 1656-1667- Publication
- Apr 6, 2023
Epik: pKa and Protonation State Prediction through Machine Learning
Ryne C. Johnston, et al. Journal of Chemical Theory and Computation, 2023- Publication
- Mar 4, 2021
Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series
Richard S. Hong, et al. Journal of Chemical Information and Modeling, 2021, 61(3), 1412-1426- Publication
- May 13, 2022
Structure-based assessment and druggability classification of protein-protein interaction sites
Lara Alzyoud, et al. Scientific Reports, 2023, 12, 7975- Publication
- Dec 29, 2022
A novel method for in silico assessment of Methionine oxidation risk in monoclonal antibodies: Improvement over the 2-shell model
Davide Tavella, et al. PLoS ONE, 2022, 17(12)- Publication
- Sep 13, 2022
Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures
Thijs Beuming, et al. Journal of Chemical Information and Modeling, 2022, 62(18), 4351-4360- Publication
- Dec 5, 2022
Pathfinder-Driven Chemical Space Exploration and Multiparameter Optimization in Tandem with Glide/IFD and QSAR-Based Active Learning Approach to Prioritize Design Ideas for FEP+ Calculations of SARS-CoV-2 PLpro Inhibitors
Gumede NJ., Molecules, 2022, 27, 8569- Publication
- Jan 28, 2022
Decisive role of water and protein dynamics in residence time of p38′ MAP kinase inhibitors
Tatu Pantsar, et al. Nature Communications, 2022, 13(569)- Publication
- Jul 8, 2021
ePharmaLib: A Versatile Library of e-Pharmacophores to Address Small-Molecule (Poly-)Pharmacology
Aur’lien F. A. Moumbock, et al. JCIM, 2022, 61(7), 3659-3666Case Studies
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Study of key residues in MERS-CoV and SARS-CoV-2 main proteases for resistance against clinically applied inhibitors nirmatrelvir and ensitrelvir
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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), 19656- Publication
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Harnessing free energy calculations to achieve kinome-wide selectivity in drug discovery campaigns: Wee1 case study
Knight J, et al. ChemRxiv, 2024, PreprintWebinars
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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.
- Sep 12, 2024
Accelerated in silico discovery of SGR-1505: A potent MALT1 allosteric inhibitor for the treatment of mature B-cell malignancies
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Characterizing small drug-like molecules with automated computational spectra prediction
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