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From Potential Energy to Free Energy 从势能到自由能–薛定谔的FEP+及物理驱动平台如何革新制药行业的计算药物发现 Webinar Life Science
Modern Virtual Screening Technologies 利用薛定谔数字化平台进行现代虚拟筛选 Webinar Life Science
The Predict-First Paradigm: How Digital Chemistry is Shaping the Future of Drug Discovery 预测优先范式: 数字化学如何塑造药物发现的未来 Webinar Life Science
Expediting FEP+ model optimization for challenging systems with a fully automated, machine learning-driven workflow Webinar Life Science
  • 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.

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 Webinar Life Science
  • 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

 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~   Webinar Life Science
  • 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。

LiveDesign for Biologics: Improving and expediting biologics discovery with a centralized, collaborative informatics platform Webinar Life Science
  • 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.

Introducing PyMOL 3: Bring your biochemistry to life with 3D molecular visualization and movie making Webinar Life Science Materials Science
  • 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.

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 Webinar Life Science
  • 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

Accurate modeling of receptor functional response: GPCRs and beyond Webinar Life Science
  • 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.

Life Science: FEP+ Webinar Life Science
  • 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.

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 Webinar Life Science
  • 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.

Documentation Documentation Life Science
Documentation

Comprehensive reference documentation covering panels and workflows.

Training Videos

Getting Going with Maestro BioLuminate Video Life Science
Getting Going with Maestro BioLuminate

A free video series introducing the basics of using Maestro Bioluminate.

Getting Going with Maestro Video Life Science
Getting Going with Maestro

A free video series introducing the basics of using Maestro.

A Sneak Peek into Renumbering Residues and the Project Table in BioLuminate Video 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

  • Publication
  • Feb 20, 2025
Predicting Resistance to Small Molecule Kinase Inhibitors
Nagarajan, et al. Journal of Chemical Information and Modeling, 2025, Preprint

Quick 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

Computational strategies for discovering and optimizing RNA- and DNA-targeting molecules Webinar 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.

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 Webinar 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

Accelerating pharmaceutical formulations using machine learning approaches Webinar Life Science 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.

White Papers

20 Years of Glide: A Legacy of Docking Innovation and the Next Frontier with Glide WS 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.

QuickShape screening in the age of ultra-large libraries  White Paper Life Science
Jaguar for Life Science White Paper Life Science

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.

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.