A 3D structural SARS-CoV-2-human interactome to explore genetic and drug perturbations.
PMID:34845387
Discovery of inhibitors targeting protein tyrosine phosphatase 1B using a combined virtual screening approach.
PMID:34655403
A Structure Based Study of Selective Inhibition of Factor IXa over Factor Xa.
PMID:34500804
Comprehensive virtual screening of 4.8 k flavonoids reveals novel insights into allosteric inhibition of SARS-CoV-2 MPRO.
PMID:34326429
Druggable hot spots in trypanothione reductase: novel insights and opportunities for drug discovery revealed by DRUGpy.
PMID:34181199
GNINA 1.0: molecular docking with deep learning.
PMID:34108002
Combination of consensus and ensemble docking strategies for the discovery of human dihydroorotate dehydrogenase inhibitors.
PMID:34075175
Application of Various Molecular Modelling Methods in the Study of Estrogens and Xenoestrogens.
PMID:32899216
Three-Dimensional Convolutional Neural Networks and a Cross-Docked Data Set for Structure-Based Drug Design.
PMID:32865404