Generative network complex for the automated generation of druglike molecules

no code implementations • 28 May 2020 • Kaifu Gao, Duc D. Nguyen, Meihua Tu, Guo-Wei Wei

Current drug discovery is expensive and time-consuming.

Biomolecules Quantitative Methods

Feature functional theory - binding predictor (FFT-BP) for the blind prediction of binding free energies

no code implementations • 31 Mar 2017 • Bao Wang, Zhixiong Zhao, Duc D. Nguyen, Guo-Wei Wei

The underpinning assumptions of FFT-BP are as follows: i) representability: there exists a microscopic feature vector that can uniquely characterize and distinguish one protein-ligand complex from another; ii) feature-function relationship: the macroscopic features, including binding free energy, of a complex is a functional of microscopic feature vectors; and iii) similarity: molecules with similar microscopic features have similar macroscopic features, such as binding affinity.