White Paper
Life Science
- Oct 30, 2023
Conformational Analysis for Small Molecules Using MacroModel and ConfGen
Investigate torsional profiles for related small molecules and how conformation affects intra- and intermolecular interactions.
- Publication
- Oct 2, 2017
Benchmarking Commercial Conformer Ensemble Generators
Friedrich, et al. J. Chem. Inf. Model., 2017, Article ASAP, DOI: 10.1021/acs.jcim.7b00505- Publication
- Apr 27, 2010
Drug-like Bioactive Structures and Conformational Coverage with the LigPrep/ConfGen Suite: Comparison to Programs MOE and Catalyst
Chen, et al. J.Chem. Inf. Model., 2010, 50, 822-839- Publication
- Apr 7, 2010
ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers
Watts, et al. J.Chem. Inf. Model., 2010, 50, 534-546- Publication
- Oct 1, 2013
Bioguided discovery and pharmacophore modeling of the mycotoxic indole diterpene alkaloids penitrems as breast cancer proliferation, migration, and invasion inhibitors
Sallam, et al. Med. Chem. Commun., 2013, 4, 1360-1369- Publication
- Dec 12, 2013
Optimization, Pharmacophore Modeling and 3D-QSAR Studies of Sipholanes as Breast Cancer Migration and Proliferation Inhibitors
Foudah, et al. Eur. J. Med. Chem., 2014, 73, 310-324- Publication
- Nov 19, 2014
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
- Jun 26, 2013
Improved docking of polypeptides with Glide
Tubert-Brohman, et al. J. Chem. Inf. Model., 2013, 53(7), 1689-1699- 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, 1531-1542Case Studies
Case Study
Life Science
Case Study
Life Science
Case Study
Life Science
Events
Webinar
Life Science
- Jan 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15回
Water matters: Enhancing early drug discovery with insights from water energetics
Event
Materials Science
- Jan 29th-31st, 2025
【1月29日(水)～31日(金)】nano tech 2025 出展
展示ブースでは、セミナー開催のほか、先進の技術について専門技術者が解説し、お客様からのご質問にお答えします。 小間番号：4M-10 出展ゾーン：材料：Materialゾーン
Event
Materials Science
- Feb 9th-13th, 2025
The 29th Biennial ORCS Meeting
Schrödinger is excited to be participating in The 29th Biennial ORCS Meeting taking place on February 9th – 13th in Myrtle Beach, South Carolina.
Product Videos
Life Science
- Nov 27, 2023
Getting Going with Maestro BioLuminate
A free video series introducing the basics of using Maestro Bioluminate.
Life Science
- Nov 27, 2023
Getting Going with Maestro
A free video series introducing the basics of using Maestro.
Life Science
- Nov 20, 2023
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
- Publication
- Dec 16, 2024
Leveraging the thermodynamics of protein conformations in drug discovery
Zhang BW, et al. J. Chem. Inf. Model., 2024- Publication
- Jan 19, 2024
Enumerable libraries and accessible chemical space in drug discovery
Knehans T, et al. Computational Drug Discovery: Methods and Applications, 2024, Chapter 14- Publication
- Mar 12, 2024
Lead optimization of small molecule ENL YEATS inhibitors to enable in vivo studies: Discovery of TDI-11055
Michino M, et al. ACS Med. Chem. Lett., 2024, 15, 4, 524–532Quick Reference Sheets
Tutorials
- Feb 2, 2024
Introduction to MD Simulations with Desmond
Prepare, run, and perform simple analysis on an all-atom MD simulation with Desmond.
- Jan 30, 2024
Designing Out Common ADMET Liabilities using Consensus IFD-MD
Use Consensus IFD-MD to generate a model that can be used to improve selecitvity between an on-target protein and hERG
- Jan 30, 2024
Ligand-based Screening for Ultra-Large Libraries with Quick Shape and the Hit Analyzer
Perform a Quick Shape screening on a library of 20000 compounds and analyze the results.
Webinars
Webinar
Life Science
- Jan 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15回
Water matters: Enhancing early drug discovery with insights from water energetics
Webinar
Life Science
- Dec 18, 2024
アーカイブ配信: OPLS5及び解離速度定数の予測技術のご紹介
DEC 18, 2024 | 本ウェビナーではOPLS5とunbinding kinetics workflowに焦点を当ててご紹介します。
Webinar
Life Science
- Nov 20, 2024
Water matters: Enhancing early drug discovery with insights from water energetics
This webinar will discuss the impact of two technologies that leverage explicit water energetics in the binding pocket to enhance drug design—WaterMap and Glide WS.
White Papers
White Paper
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.
White Paper
Life Science
White Paper
Life Science
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.
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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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