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  • Publication
  • Apr 14, 2023
Epik: pKa and Protonation State Prediction through Machine Learning
Ryne C. Johnston, et al. Journal of Chemical Theory and Computation, 2023
  • Publication
  • Feb 16, 2023
Structure-based assessment and druggability classification of protein-protein interaction sites
Lara Alzyoud, et al. Scientific Reports, 2023, 12, 7975
  • 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
  • Oct 28, 2022
Decisive role of water and protein dynamics in residence time of p38′ MAP kinase inhibitors
Tatu Pantsar, et al. Nature Communications, 2022, 13(569)
  • Publication
  • Jul 1, 2022
ePharmaLib: A Versatile Library of e-Pharmacophores to Address Small-Molecule (Poly-)Pharmacology
Aur’lien F. A. Moumbock, et al. JCIM, 2022, 61(7), 3659-3666
  • 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
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Latest insights from Extrapolations blog

With FEP+, “The Experiment is the Limit.”
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 (FEP)
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.

Can AlphaFold Models be Used for Structure-Based Drug Design? A Perspective Two Years In 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.

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