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Release 2023-1 - New Features
Release 2023-2 - New Features
Release 2023-3 - New Features
Setting up a Maestro Project
The first video in the Getting Going with Maestro Video Series: the working directory, saving a project, and customizing mouse actions.
Importing and Rendering Structures in Maestro
The second video in the Getting Going with Maestro Video Series: importing structures from the Protein Data Bank (PDB), selection and inclusion, styling.
Interacting with Objects and Applications in Maestro
The third video in the Getting Going with Maestro Video Series: using right-clicks in Maestro, favorites toolbar, navigating Tasks.
Modifying Ligands in 2D and Ligand Alignments in Maestro
The fourth video in the Getting Going with Maestro Video Series: 2D Sketcher, ligand alignment.
Modifying Compounds in 3D in Maestro
The fifth video in the Getting Going with Maestro Video Series: designing new compounds with the 3D Builder.
Workspace Toggles in Maestro
The sixth video in the Getting Going with Maestro Video Series: workspace toggles, the Sequence Viewer.
Using the Structure Hierarchy and Adding Surfaces in Maestro
The seventh video in the Getting Going with Maestro Video Series: the Structure Hierarchy adding surfaces.
Ligand Interaction Diagram and Generating Images in Maestro
The eigth video in the Getting Going with Maestro Video Series: the Ligand Interaction Diagram sharing images.
Ligand Preparation and Job Monitor in Maestro
The ninth video in the Getting Going with Maestro Video Series: ligand preparation with LigPrep, the Job Monitor, ligand alignment.
Preparing Protein Structures in Maestro
The tenth video in the Getting Going with Maestro Video Series: protein preparation with the Protein Preparation Workflow, setting up a Glide docking...
Targeted R-Group Enumeration with the Ligand Designer in Maestro
The eleventh video in the Getting Going with Maestro Video Series: R-Group Enumeration and docking with the Ligand Designer, customizing an MPO, post-...
Release 2022-4 - New Features
Simulation Interactions Diagram - Generate Report
Becoming an Expert in PyMOL: Customization and Scripting
Our Story
Creating a Molecular Dynamics Movie in PyMOL
Adopting the Next-Generation of Computationally Guided Drug Discovery: Strategies for Biotechs and Start-Ups
Agenda: A High Level Company Perspective by Dr. Hamish Wright (00:00 - 22:58) A Customer's Perspective by Dr. Robert Heald (22:58 - 35:16) Computational...
应用薛定谔计算平台加速SGR-1505，治疗复发或难治性B细胞淋巴瘤的MALT1异生抑制剂
Abstract: MALT1（粘膜相关淋巴组织淋巴瘤易位蛋白 1）是 NF-κB 信号通路的关键介质，一部分 B 细胞淋巴瘤的主要驱动因素。它通过与 CARMA1 和 BCL10 形成复合物来介导抗原受体诱导的淋巴细胞活化。 MALT1 被认为是几种亚型非霍奇金 B 细胞淋巴瘤和慢性淋巴细胞白血病 (CLL)...
Accelerating Antibody Drug Discovery Through Computational Modeling
The large size and complexity of biologic molecules creates unique sets of safety, efficacy, and developability hurdles that have to be overcome in order to...
2022薛定谔秋季中文生命科学网络讲座 | AutoDesigner，一种通过快速探索大型化学空间来优化先导化合物的从头设计算法
药物发现中先导优化阶段通常涉及数百至数千个化合物的设计、合成和检测。设计阶段通常利用传统的药物化学方法，同时如果有合适的结构信息，也应用基于结构的药物设计（SBDD）方法。这种方式的两个主要局限性是：（1）难以快速设计出符合多个项目标准的有效分子，或解决多参数优化（MPO）问题；（2）与巨大的化学空间相比，...