Quantumâmechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?
Tielker, Nicolas, Eberlein, Lukas, Hessler, Gerhard, Schmidt, K. Friedemann, Güssregen, Stefan, Kast, Stefan M.Journal:
Journal of Computer-Aided Molecular Design
DOI:
10.1007/s10822-020-00347-5
Date:
October, 2020
File:
PDF, 2.29 MB
2020