- Publication
- Apr 12, 2021
Potency-Enhancing Mutations of Gating Modifier Toxins for the Voltage-Gated Sodium Channel NaV1.7 Can Be Predicted Using Accurate Free-Energy Calculations
Katz, et al. Toxins, 2021, 13(3), 193- 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), 2630-2639- Publication
- Mar 31, 2021
Efficient Exploration of Chemical Space with Docking and Deep-Learning
Ying Yang, et al. ACS Publications, 2021, 17(11), 7106-7119- Publication
- Jan 19, 2021
General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes
Yu, et al. J. Chem. Theory Comput., 2021, 17 (1), 450-462- Publication
- Oct 20, 2020
Automated Design of Macrocycles for Therapeutic Applications: From Small Molecules to Peptides and Proteins
Sindhikara, et al. J. Med. Chem., 2020, X, x-x- Publication
- Oct 20, 2020
Water Thermodynamics of Peptide Toxin Binding Sites on Ion Channels
Shah, et al. Toxins, 2020, 12 (10), 652- Publication
- Oct 20, 2020
Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials
Dajnowicz, et al. J. Chem. Theory Comput., 2020, X, X-X- Publication
- Oct 20, 2020
Is structure based drug design ready for selectivity optimization?
Albanese, et al. bioRxiv, 2020, Pre Print, 1-35- Publication
- Oct 2, 2020
Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo
Ross, et al. J. Chem. Theory Comput., 2020, X- Publication
- Oct 2, 2020
Improving the Accuracy of Protein Thermostability Predictions for Single Point Mutations
Duan, et al. Biophysical Society, 2020, 119 (1), 115-127- Publication
- Sep 9, 2020
Macromolecular refinement of X-ray and cryo-electron microscopy structures with Phenix / OPLS3e for improved structure and ligand quality
van Zundert, et al. Structure, 2021- 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
Latest insights from Extrapolations blog
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.
Blog
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.
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.
Other Resources