940284-77-5Relevant academic research and scientific papers
Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines
Hylsová, Michaela,Carbain, Benoit,Fanfrlík, Jind?ich,Musilová, Lenka,Haldar, Susanta,K?prülüo?lu, Cemal,Ajani, Haresh,Brahmkshatriya, Pathik S.,Jorda, Radek,Kry?tof, Vladimír,Hobza, Pavel,Echalier, Aude,Paruch, Kamil,Lep?ík, Martin
, p. 1118 - 1128 (2017)
We present comprehensive testing of solvent representation in quantum mechanics (QM)-based scoring of protein-ligand affinities. To this aim, we prepared 21 new inhibitors of cyclin-dependent kinase 2 (CDK2) with the pyrazolo[1,5-a]pyrimidine core, whose
