- Publication
- 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
- Apr 23, 2024
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
- Jul 10, 2023
Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279
Leit, et al. J. Med. Chem., 2023, 66(15), 10473–10496- Publication
- Nov 17, 2023
Geometric Deep Learning for Structure-Based Ligand Design
Powers, et al. ACS Central Science, 2023- 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 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
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- 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
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Novel druggable space in human KRAS G13D discovered using structural bioinformatics and a P-loop targeting monoclonal antibody
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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
Advancements in machine learning enhanced in silico design: Impact on a pipeline of drug discovery programs
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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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With FEP+, “The Experiment is the Limit.”
Over the past century, small molecule drugs have represented the dominant modality in drug research, enabling medical breakthroughs that have saved countless lives.
Tackling Drug Solubility: AbbVie and Schrödinger Collaborate to Advance Accurate Prediction Methods
The complexity and size of drug candidates has grown in recent years as scientists pursue novel targets once considered undruggable.
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Can AlphaFold Models be Used for Structure-Based Drug Design? A Perspective Two Years In
We recently sat down with Edward Miller, Senior Director of Protein Structure Modeling at Schrödinger, to discuss his experience using AlphaFold models for SBDD.
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