期刊
CHEMMEDCHEM
卷 13, 期 6, 页码 507-510出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cmdc.201700505
关键词
cavity; drug design; fingerprints; interactions; virtual screening
资金
- Centre National de la Recherche Scientifique (CNRS)
- Alsace Region
- Institut de Recherches Servier
- MEDALIS Drug Discovery Center [LABEX ANR-10-LABX-0034_Medalis]
Structure-based ligand design requires an exact description of the topology of molecular entities under scrutiny. IChem is a software package that reflects the many contributions of our research group in this area over the last decade. It facilitates and automates many tasks (e.g., ligand/cofactor atom typing, identification of key water molecules) usually left to the modeler's choice. It therefore permits the detection of molecular interactions between two molecules in a very precise and flexible manner. Moreover, IChem enables the conversion of intricate three-dimensional (3D) molecular objects into simple representations (fingerprints, graphs) that facilitate knowledge acquisition at very high throughput. The toolkit is an ideal companion for setting up and performing many structure-based design computations.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据