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Complex of thrombin with designed inhibitor 7165

NIAID Data Ecosystem2026-05-02 收录

凝血酶抑制剂

药物分子设计

数据链接：

https://www.rcsb.org/structure/1VZQ 数据链接链接失效反馈

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资源简介：

Complex of thrombin with designed inhibitor 7165

凝血酶与设计合成抑制剂7165的复合物

应用场景：

创建时间：

2024-10-23

靶点抑制

药物分子设计

Grb7-SH2 with bicyclic peptide inhibitor Descriptor: CHLORIDE ION, Growth factor receptor-bound protein 7, LYS-PHE-GLU-GLY-TYR-ASP-ASN-GLU-CST Authors: Watson, G.M, Wilce, M.C.J, Wilce, J.A. Deposit d

Protein Data Bank Japan2025-04-02 更新90

Fast Substructure Search in Combinatorial Library Spaces

化学信息学

药物分子设计

We present an efficient algorithm for substructure search in combinatorial libraries defined by synthons, i.e., substructures with connection points. Our method improves on existing approaches by intr

NIAID Data Ecosystem80

Exploring 3-Benzyloxyflavones as new lead cholinesterase inhibitors: synthesis, structure–activity relationship and molecular modelling simulations

胆碱酯酶抑制剂

药物分子设计

In this protocol, a series of 3-benzyloxyflavone derivatives have been designed, synthesized, characterized and investigated in vitro as cholinesterase inhibitors. The findings showed that all the syn

Figshare2020-08-24 更新40

GuacaMol Test SMILES

药物分子设计

分子生成模型

Test partition of dataset for the GuacaMol de novo design benchmarks. This is a subset of molecules extracted from ChEMBL 24. For more information see https://www.ebi.ac.uk/chembl/

Figshare2018-11-20 更新80

PLS results of CoMFA and CoMSIA models.

3D-QSAR建模

药物分子设计

PLS results of CoMFA and CoMSIA models.

Figshare2015-12-02 更新50