Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines

Hylsová, M., Carbain, B., Fanfrlík, J., Musilová, L., Haldar, S., Köprülüoglu, C., Ajani, H., Brahmkshatriya, P., Jorda, R., Kryštof, V., Hobza, P., Echalier, A., Paruch, K., Lepšík, M. Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines. European Journal of Medicinal Chemistry. 2017, 126(Jan 27), 1118-1128. ISSN 0223-5234. E-ISSN 1768-3254. Available: doi: 10.1016/j.ejmech.2016.12.023