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- Sep 28, 2023
Design and Optimization of Novel Competitive, Non-peptidic, SARS-CoV-2 Mpro Inhibitors
Jacobs, et al. ACS Medicinal Chemistry Letters, 2023, 14(10)- Publication
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FEP augmentation as a means to solve data paucity problems for machine learning in chemical biology
Burger PB, et al. J. Chem. Inf. Model., 2024, 64(9), 3812–3825- Publication
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Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279
Leit, et al. J. Med. Chem., 2023, 66(15), 10473–10496- Publication
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Geometric Deep Learning for Structure-Based Ligand Design
Powers, et al. ACS Central Science, 2023- Publication
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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 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
- Feb 24, 2022
Plasticity in ligand recognition at somatostatin receptors
Michael J. Robertson, et al. Nature Structural & Molecular Biology, 2022, 29, 210-217- Publication
- Jun 11, 2020
GemSpot: A Pipeline for Robust Modeling of Ligands into Cryo-EM Maps
Robertson, et al. Structure, 2020, 28(6), 707-716.e3- Publication
- Apr 16, 2020
A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding
Miller, et al. ChemRxiv, 2020, Preprint, 1- Publication
- Jan 30, 2020
GemSpot: A Pipeline for Robust Modeling of Ligands into CryoEM Maps
Robertson, et al. bioRxiv, 2019, 750778, Preprint- Publication
- Jan 22, 2020
Clobetasol Propionate Is a Heme-Mediated Selective Inhibitor of Human Cytochrome P450 3A5
Wright, et al. J. Med. Chem., 2020, 63 (3), 1415-1433- Publication
- Jun 28, 2019
Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia
Minuesa, et al. Nature Communications, 2019, 10, 2691 (2019)Case 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
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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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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14回
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Crystal structure prediction workflow for small molecule drug formulation
Early assessment of crystal polymorphism and thermodynamic solubility continues to be elusive for drug discovery and development despite its critical importance, especially for the ever-increasing fraction of poorly soluble drug candidates.
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