Journal
CHEMMEDCHEM
Volume 13, Issue 6, Pages 507-510Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cmdc.201700505
Keywords
cavity; drug design; fingerprints; interactions; virtual screening
Categories
Funding
- Centre National de la Recherche Scientifique (CNRS)
- Alsace Region
- Institut de Recherches Servier
- MEDALIS Drug Discovery Center [LABEX ANR-10-LABX-0034_Medalis]
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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.
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