-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA method.
Yuchen SunTingjun HouXibing HeViet Hoang ManJunmei WangPublished in: J. Comput. Chem. (2023)
Keyphrases
- detection method
- pairwise
- clustering method
- experimental evaluation
- synthetic data
- high accuracy
- computational complexity
- bayesian networks
- fully automatic
- prior knowledge
- significant improvement
- computational cost
- probabilistic model
- theoretical analysis
- cross section
- high precision
- optimization algorithm
- mutual information
- edge detection
- knn
- dynamic programming
- multiresolution
- preprocessing