- Publication
- Apr 14, 2023
Target-template relationships in protein structure prediction and their effect on the accuracy of thermostability calculations
Muyun Lihan, et al. Protein Science, 2023, 32(2)- Publication
- Mar 3, 2023
Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series
Richard S. Hong, et al. Journal of Chemical Information and Modeling, 2021, 61(3), 1412-1426- Publication
- Jan 3, 2023
Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures
Thijs Beuming, et al. Journal of Chemical Information and Modeling, 2022, 62(18), 4351-4360- Publication
- Jun 14, 2022
Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schr’dinger Computational Platform
Haifeng Tang, et al. Journal of Medicinal Chemistry, 2022, 65(9), 6775-6802- Publication
- Jun 14, 2022
Exploring the Activity Profile of TbrPDEB1 and hPDE4 Inhibitors Using Free Energy Perturbation
Lorena Zara, et al. ACS Medicinal Chemistry Letters, 2022, 13(6), 904-910- Publication
- May 19, 2022
From computer-aided drug discovery to computer-driven drug discovery
Leah Frye, et al. Drug Discovery Today: Technologies, 2021, 39, 111-117- Publication
- May 19, 2022
Impacting Drug Discovery Projects with Large-Scale Enumerations, Machine Learning Strategies, and Free-Energy Predictions
Jennifer L. Knight, et al. Free Energy Methods in Drug Discovery, 2021, 1397, 205-226- Publication
- May 19, 2022
The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions
Gary Tresadern, et al. JCIM, 2022, 62(3), 703-717- Publication
- May 19, 2022
AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of D-Amino Acid Oxidase Inhibitors
Pieter H. Bos, et al. JCIM, 2022, 62(8), 1905-1915- 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
- May 2, 2022
Accurate Prediction of Protein Thermodynamic Stability Changes upon Residue Mutation using Free Energy Perturbation
Guido Scarabelli, et al. JMB, 2022, 434(2)- Publication
- Jul 6, 2021
Potency- and Selectivity-Enhancing Mutations of Conotoxins for Nicotinic Acetylcholine Receptors Can Be Predicted Using Accurate Free-Energy Calculations
Dana Katz, et al. Marine Drugs, 2021, 19(7), 367Latest 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.
Other Resources