Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition
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DOI: 10.1007/s10822-017-0035-4
Abstract: There is a need for improved and generally applicable scoring functions for fragment-based approaches to ligand design. Here, we evaluate the performance of a computationally efficient model for inhibitory activity estimation, which is composed only of multipole electrostatic… read more here.
Keywords: fragment; pteridine reductase; brucei pteridine; trypanosoma brucei ... See more keywords