Descriptor-Driven de Novo Design Algorithms for DOCK6 Using RDKit.
Guilherme Duarte Ramos MatosSteven PakRobert C. RizzoPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- orders of magnitude
- efficient implementation
- data structure
- theoretical analysis
- learning algorithm
- computational complexity
- object recognition
- significant improvement
- objective function
- data mining algorithms
- neural network
- image retrieval
- computational cost
- worst case
- data mining techniques
- data driven
- computationally efficient
- design process
- machine learning algorithms
- action recognition
- combinatorial optimization