- Jun 25, 2024
Expediting FEP+ model optimization for challenging systems with a fully automated, machine learning-driven workflow
FEP+ is a powerful predictive technology in drug discovery – with applications from hit discovery through lead optimization. A critical first step in deploying FEP+ is to validate and optimize the model for the protein-ligand system of interest.
- Jun 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11回
強固なコンフォメーションのアンサンブル生成能力、受容体との相互作用を予測するための新しいドッキングワークフロー、ペプチド薬開発における特性空間の微調整の強化など、進化した構造ベースのツールを用いた事例を紹介します
- Mar 28, 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~
AI/Machine LearningによるアクティブラーニングとAbsolute Binding FEP+を活用した新しいバーチャルスクリーニング手法最新の創薬研究事例を紹介します。
- May 21, 2024
LiveDesign for Biologics: Improving and expediting biologics discovery with a centralized, collaborative informatics platform
In this webinar, we explore LiveDesign, Schrödinger’s collaborative enterprise informatics platform.
- Apr 25, 2024
Introducing PyMOL 3: Bring your biochemistry to life with 3D molecular visualization and movie making
With PyMOL 3, we take molecular visualization to new heights – empowering scientists, educators, marketers, and communicators to bring their science to life.
- Mar 19, 2024
Schrödinger デジタル創薬セミナー: Free Energy Calculations beyond Small Molecule Binding: Predicting Antibody Affinity, pH Sensing, Receptor Functional Response and More
この講演では、FEP+メソッドの最近の拡張により、小分子結合以外の高付加価値のアプリケーションが能になった事例を紹介します
- Feb 28, 2024
Accurate modeling of receptor functional response: GPCRs and beyond
In this webinar, we present a tractable and computationally efficient protocol that can accurately and reliably predict the functional response of a receptor to ligand binding.
- Jan 25, 2024
Impacting Drug Discovery Programs with Large-Scale De Novo Design
Developing technologies to more comprehensively and effectively enable de novo design of high-quality chemical matter has been a long-standing goal of drug discovery.
- Dec 20, 2023
Chinese Webinar: 薛定谔中文讲座:DLK在计算机辅助药物设计中的案例研究 ,网络讲座录制 计算机驱动用于治疗神经退行性疾病的高效、高选择性和穿透脑血屏障的DLK抑制剂的发现
双亮氨酸拉链激酶(DLK)(又名MAP3K12)是混合系谱激酶(MLK)家族的成员,它包含一个N-末端激酶结构域,后面跟着两个亮氨酸拉链结构域以及一个富含甘氨酸/丝氨酸/脯氨酸的C-末端结构域。它主要在神经元细胞中表达,特别是在神经元的突触末端和轴突中
Case Studies
Documentation
- Documentation
Online Help and Documentation
An online resource of information and instruction on how to use Schrödinger software including user manuals, panel descriptions, installation guides, reference sheets, tutorials, and more.
Training Videos
Getting Going with Maestro BioLuminate
A free video series introducing the basics of using Maestro Bioluminate.
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
- 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- Publication
- 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- Publication
- Feb 20, 2025
Predicting Resistance to Small Molecule Kinase Inhibitors
Nagarajan, et al. Journal of Chemical Information and Modeling, 2025, PreprintQuick Reference Sheets
Tutorials
- Tutorial
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+.
- Tutorial
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
- Tutorial
Introduction to MD Simulations with Desmond
Prepare, run, and perform simple analysis on an all-atom MD simulation with Desmond.
Webinars
- 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.
- 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
- 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.
White Papers
- 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.
Latest 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.