- Publication
- Sep 8, 2015
Mixed ab initio QM/MM Modeling Using Frozen Orbitals and Tests with Alanine Dipeptide and Tetrapeptide
Philipp, et al. J. Comp. Chem., 1999, 20, 1468-1494- Publication
- Sep 8, 2015
Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
Wang, et al. J. Am. Chem. Soc., 2015, 137 (7), 2695-2703- Publication
- Sep 8, 2015
Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance to tool selection?
Good, et al. J. Comput. Aided Mol. Des., 2008, 22, 169-178- Publication
- Sep 8, 2015
Exploring Conformational Search Protocols for Ligand-based Virtual Screening and 3-D QSAR Modeling
Cappel, et al. J. Comput. Aided Mol. Des., 2015, 29(2), 165-182- Publication
- Sep 8, 2015
Computational Validation of the Importance of Absolute Stereochemistry in Virtual Screening
Brooks, et al. J. Chem. Inf. Model, 2008, 48, 639-645- Publication
- Sep 8, 2015
Mechanistic and Computational Studies on C-N Bond Oxidation in D-Amino Acids Catalyzed by D-Arginine Dehydrogenase Y53F and Y249F (584.4)
Gannavaram, et al. FASEB J., 2014, 28(1), Supplement 584.4- Publication
- Sep 8, 2015
Pose prediction accuracy in docking studies and enrichment of actives in the active site of GSK-3′
Gadakar, et al. J. Chem. Inf. Model., 2007, 47, 1446-1459- Publication
- Sep 8, 2015
On the Rational Design of Zeolite Clusters
Migues, et al. ACS Catal., 2015, 5, 2859-2865- Publication
- Sep 8, 2015
Novel Human Lipoxygenase Inhibitors Discovered Using Virtual Screening with Homology Models
Kenyon, et al. J. Med. Chem., 2006, 49, 1356-1363- Publication
- Sep 8, 2015
Selection of Nanobodies that Block the Enzymatic and Cytotoxic Activities of the Binary Clostridium Difficile Toxin CDT
Unger, et al. Scientific Reports, 2015, 5(7850), 1-10- Publication
- Sep 8, 2015
Pseudospectral Time-Dependent Density Functional Theory
Ko, et al. J. Chem. Phys., 2008, 128, 104103-104111- Publication
- Sep 8, 2015
Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V4O10 Cluster
Cheng, et al. J. Phys. Chem. C, 2007, 111, 5115-5127Case Studies
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European Colloquium on Inorganic Reaction Mechanisms
Schrödinger is excited to be participating in the European Colloquium on Inorganic Reaction Mechanisms conference taking place on September 8th – 11th in Toulouse, France.
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CAMX 2024
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Harnessing free energy calculations to achieve kinome-wide selectivity in drug discovery campaigns: Wee1 case study
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OPLS5: Addition of polarizability and improved treatment of metals
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Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands
Abramyan, et al. ChemRxiv, 2024, PreprintWebinars
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Computationally-Guided Drug Formulation Webinar Series
Join us this fall for Schrödinger’s Drug Formulation Webinar Series – five webinars in which we will explore how the latest computational modeling tools are impacting the various steps in the pharmaceutical formulation process.
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- Sep 18, 2024
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12回
Accelerated In silico Discovery of SGR-1505: a Potent MALT1 Allosteric Inhibitor for the Treatment of Mature B-cell Malignancies
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- Sep 12, 2024
Accelerated in silico discovery of SGR-1505: A potent MALT1 allosteric inhibitor for the treatment of mature B-cell malignancies
We are delighted to bring you another webinar in our series Stories of Drug Hunting in a Digital Age – featuring conversations with veteran drug hunters who share their unique drug discovery stories, from idea to development candidate.
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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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