- Publication
- Jul 1, 2013
3D-QSAR using pharmacophore-based alignment and virtual screening for discovery of novel MCF-7 cell line inhibitors
Brogi, et al. Eur. J. Med. Chem., 2013, 67, 344-351
- Publication
- Jun 26, 2013
Improved docking of polypeptides with Glide
Tubert-Brohman, et al. J. Chem. Inf. Model., 2013, 53(7), 1689-1699
- Publication
- Jun 20, 2013
The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand
Lockett M.R.; Lange H.; Breiten B.; Heroux A.; Sherman W.; Rappoport D.; Yau P.O.; Snyder P.W.; Whitesides G.M., Angew. Chem. Int. Ed., 2013, 52(30), 7714-7717
- Publication
- Jun 19, 2013
Boosting virtual screening enrichments with data fusion: Coalescing hits from two-dimensional fingerprints, shape, and docking
Sastry, et al. J. Chem. Inf. Model., 2013, 53, 1531-1542
- Publication
- May 2, 2013
Ab initio structure prediction of the antibody hypervariable H3 loop
Zhu, et al. Proteins, 2013, 81(6), 1081-1089
- Publication
- Apr 15, 2013
Multiple e-pharmacophore modeling combined with high-throughput virtual screening and docking to identify potential inhibitors of ‘-Secretase(BACE1)
Palakurti, et al. Mol. Inf., 2013, 32, 385-398
- Publication
- Apr 12, 2013
Protein and ligand preparation: Parameters, protocols, and influence on virtual screening enrichments
Sastry, et al. J. Comput. Aid. Mol. Des., 2013, 27(3), 221-234
- Publication
- Apr 10, 2013
The use of virtual screening and differential scanning fluorimetry for the rapid identification of fragments active against MEK1
Amaning, et al. Bioorg. Med. Chem. Lett., 2013, 23, 3620-3626
- Publication
- Apr 10, 2013
The dual functions of the extreme N-terminus of TDP-43 in regulating its biological activity and inclusion formation
Zhang, et al. Hum. Mol. Genet., 2013, 22(15), 3112-3122
- Publication
- Mar 29, 2013
Structure-based virtual screening of MT2 melatonin receptor: Influence of template choice and structural refinement
Pala, et al. J. Chem. Inf. Model., 2013, 53(4), 821-835
- Publication
- Mar 19, 2013
Close intramolecular sulfur-oxygen contacts: Modified force field parameters for improved conformation generation
Lupyan, et al. J. Comput. Aided Mol. Des., 2012, 26, 1195-1205
- Publication
- Mar 6, 2013
Contributions of water transfer energy to protein-ligand association and dissociation barriers: WaterMap analysis of a series of p38′ MAP kinase inhibitors
Pearlstein, et al. Proteins, 2013, 81(9), 1509-1526
Webinars
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Life Science
- Apr 23, 2025
Computational strategies for discovering and optimizing RNA- and DNA-targeting molecules
In this webinar, we will showcase how Schrödinger’s advanced computational solutions are enabling accurate and efficient targeting of RNA and DNA systems by small molecules.
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Life Science
- Apr 16, 2025
Schrödinger デジタル創薬セミナー: Into the Clinic~計算化学がもたらす創薬プロセスの変貌~第16回
Accelerating protein degrader discovery: Computational strategies for degrader design and optimization
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Materials Science
- Apr 8, 2025
Accelerating pharmaceutical formulations using machine learning approaches
In this webinar, we will demonstrate how Schrödinger’s integrated ML- and physics-based approaches are transforming pharmaceutical formulation design.
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BACE1 Inhibitor Design Using Free Energy Perturbation
Prepare, run, and analyze a free energy perturbation (FEP) simulation for a series of BACE1 inhibitors using FEP+.
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Ligand Binding Pose Prediction for FEP+ using Core-Constrained Docking
Generate starting poses for FEP simulations for a series of BACE1 inhibitors using core constrained docking
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Introduction to MD Simulations with Desmond
Prepare, run, and perform simple analysis on an all-atom MD simulation with Desmond.
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Life Science
Getting Going with Maestro BioLuminate
A free video series introducing the basics of using Maestro Bioluminate.
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Life Science
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Life Science
A Sneak Peek into Renumbering Residues and the Project Table in BioLuminate
The sixth video in the Getting Going with Maestro BioLuminate Video Series: renaming chains and residues, the Project Table.
Publications
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- Mar 5, 2025
A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study
Zhou, et al. Nature Communications, 2025, 16, 2210
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- Feb 28, 2025
Exploiting solvent exposed salt-bridge interactions for the discovery of potent inhibitors of SOS1 using free-energy perturbation simulations
Leffler, et al. ACS Medicinal Chemistry Letters, 2025
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- Feb 20, 2025
Predicting Resistance to Small Molecule Kinase Inhibitors
Nagarajan, et al. Journal of Chemical Information and Modeling, 2025, Preprint
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Case Study
Life Science
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Life Science
White Papers
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Life Science
- Oct 29, 2024
20 Years of Glide: A Legacy of Docking Innovation and the Next Frontier with Glide WS
Glide has long set the gold standard for commercial molecular docking software due to its robust performance in both binding mode prediction and empirical scoring tasks, ease of use, and tight integration with Schrödinger’s Maestro interface and molecular discovery workflows.
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Life Science
White Paper
Life Science
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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.
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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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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.
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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.
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