High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning.
Koichiro KatoTomohide MasudaChiduru WatanabeNaoki MiyagawaHideo MizouchiShumpei NagaseKikuko KamisakaKanji OshimaSatoshi OnoHiroshi UedaAtsushi TokuhisaRyo KanadaMasateru OhtaMitsunori IkeguchiYasushi OkunoKaori FukuzawaTeruki HonmaPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- high precision
- machine learning
- high recall
- protein protein interactions
- drug design
- high reliability
- protein structure prediction
- learning systems
- subcellular localization
- data mining
- prediction accuracy
- high accuracy
- complex systems
- molecular dynamics
- prediction model
- support vector machine
- feature selection
- protein protein
- molecular structures
- learning algorithm