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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，...