- Publication
- Sep 9, 2020
Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia
Wan, et al. BioRxiv, 2020, Preprint, XXX-XXX- Publication
- Aug 28, 2017
Investigating Protein-Peptide Interactions Using the Schr’dinger Computational Suite
Bhachoo, et al. Methods Mol Biol., 2017, 1561, 235-254- Publication
- Jun 15, 2017
A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Drug-like Fragments
Sellers, et al. J. Chem. Inf. Model., 2017, 57 (6), 1265-1275- Publication
- Apr 13, 2016
Towards Understanding the Unbound State of Drug Compounds: Implications for the Intramolecular Reorganization Energy Upon Binding
Foloppe, et al. Bioorg. Med. Chem., 2016, (16), 30172-9- Publication
- Sep 8, 2015
Molecular Modeling of Bifunctional Chelate Peptide Conjugates. 1. Copper and Indium Parameters for the AMBER Force Field
Reichert, et al. Inorg. Chem., 2001, 40, 5223-5230- Publication
- Sep 8, 2015
Accurate Calculations of Ligand Binding Free Energies: Chiral Separation with Enantioselective Receptors
Hayes, et al. J. Phys. Chem. A, 2004, 108, 3572-3580- Publication
- Sep 8, 2015
Reproducing the Conformations of Protein-bound Ligands: A Critical Evaluation of Several Popular Conformational Searching Tools
Bostrom, et al. J. Comput.-Aided Mol. Des., 2001, 15, 1137-1152- Publication
- Sep 8, 2015
Chemosensors for the Marine Toxin Saxitoxin
Gawley, et al. J. Am. Chem. Soc., 2002, 124, 13448-13453- Publication
- Sep 8, 2015
Application of the Frozen Atom Approximation to the GB/SA Continuum Model for Solvation Free Energy
Guvench, et al. J. Comput. Chem., 2002, 23, 214-221- Publication
- Sep 8, 2015
Toward Computing Relative Configurations: 16-epi-Latrunculin B, a New Stereoisomer of the Actin Polymerization Inhibitor Latrunculin B
Hoye, et al. J. Am. Chem. Soc., 2002, 124, 7405-7410- Publication
- Sep 8, 2015
Molecular Mechanics Calculations as Predictors of Enantioselectivity for Chiral Nucleophile Catalyzed Reactions
Taggi, et al. Tetrahedron, 2002, 58, 8351-8356- Publication
- Sep 8, 2015
Design of Novel N-(2,4-Dioxo-1,2,3,4-tetrahydro-thieno[3,2-d]pyrimidin-7-yl)-guanidines as Thymidine Phosphorylase Inhibitors, and Flexible Docking to a Homology Model
Price, et al. Bioorganic & Medicinal Chem. Lett., 2003, 13, 107-110Case 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.
White Papers
Latest insights from Extrapolations blog
Training & Resources
Online certification courses
Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.
Free learning resources
Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.