- Publication
- Feb 19, 2024
Structure–activity relationship of a pyrrole based series of PfPKG inhibitors as anti-malarials
Gilleran JA, et al. Journal of Medicinal Chemistry, 2024, 67(5), 3467–3503- Publication
- Feb 1, 2024
Enabling Structure-Based Drug Discovery Utilizing Predicted Models
Miller, et al. Cell, 2024, 187(3), 521-525- Publication
- Dec 15, 2023
Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation
Dilek Coskun, et al. J. Chem. Theory Comput., 2023- Publication
- Apr 14, 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
- 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
- May 5, 2022
Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models
Tianchuan Xu, et al. Journal of Chemical Theory and Computation, 2022, 18(9), 5710-5724- Publication
- Mar 31, 2021
Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding
Miller, et al. J. Chem. Theory Comput., 2021, 17(4), 2630-2639Case Studies
Events
- Jul 28th – Aug 1st, 2024
Biennial Conference on Chemical Education 2024
Schrödinger is excited to be participating in the Biennial Conference on Chemical Education 2024 taking place on July 28th – August 1st in Lexington, Kentucky.
- Aug 1, 2024
Schrödinger Pharmaceutical Formulation Day Japan 2024
製剤関連分野に焦点を当て、弊社のソリューションと応用事例の紹介セミナーを初開催します。
- Aug 4th-8th, 2024
8th International Conference on Vibrational Optical Activity
Schrödinger is excited to be participating in the 8th International Conference on Vibrational Optical Activity taking place on August 4th – 8th in Bochum, Germany.
Publications
- Publication
- Jun 21, 2024
Discovery of a novel mutant-selective epidermal growth factor receptor inhibitor using in silico enabled drug discovery platform
Igawa H, et al. ChemRxiv, 2024, Preprint- Publication
- Jun 19, 2024
Structures of synaptic vesicle protein 2A and 2B bound to anticonvulsants
Mittal A, et al. Nature Structural & Molecular Biology, 2024- 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), 3812–3825Webinars
- Aug 13, 2024
Empowering scientists with integrated AI/ML modeling for rapid molecular property predictions
In this webinar, we will present LiveDesign Learning, a new module in Schrödinger’s LiveDesign collaborative enterprise informatics platform, for training and deploying state-of-the-art AI/ML models with minimal manual intervention.
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