𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Computational Studies, Virtual Screening, and Theoretical Molecular Models

✍ Scribed by Bajorath, Jürgen

Book ID
121856645
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
577 KB
Volume
53
Category
Article
ISSN
0022-2623

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Virtual screening using molecular simula
Virtual screening using molecular simulations
✍ Tianyi Yang; Johnny C. Wu; Chunli Yan; Yuanfeng Wang; Ray Luo; Michael B. Gonzal 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 521 KB

## Abstract Effective virtual screening relies on our ability to make accurate prediction of protein‐ligand binding, which remains a great challenge. In this work, utilizing the molecular‐mechanics Poisson‐Boltzmann (or Generalized Born) surface area approach, we have evaluated the binding affinity