Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method.
Bishnu ThapaJon EricksonKrishnan RaghavachariPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- three dimensional
- high accuracy
- significant improvement
- cost function
- prior knowledge
- pairwise
- classification method
- similarity measure
- objective function
- multiscale
- dynamic programming
- experimental evaluation
- support vector machine
- computationally efficient
- detection method
- optimization algorithm
- fully automatic
- synthetic data
- support vector machine svm
- probabilistic model
- preprocessing
- image sequences