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Development of a computational tool for materials design

✍ Scribed by Shuang-Lin Chen, Wei-Sheng Cao, Fan Zhang, Chuan Zhang…


Book ID
120892851
Publisher
Springer-Verlag
Year
2013
Tongue
English
Weight
628 KB
Volume
1
Category
Article
ISSN
2095-3127

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A novel computational tool for automated
✍ Hans-Joachim Böhm 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 776 KB

## Abstract The computer program LUDI for automated structure‐based drug design is described. The program constructs possible new ligands for a given protein of known three‐dimensional structure. This novel approach is based upon rules about energetically favourable non‐bonded contact geometries be