01266nam a2200193 a 450000100080000000500110000800800410001910000170006024501770007726001790025430000120043350000150044552005120046065000190097265300200099165300230101165300220103470000160105620322392020-01-21       2015    bl uuuu     u00u1 u    #d1 aBORRO, L. C.  aRanking optimization in virtual screening using physical-chemical and structural descriptors of the nano-environment for protein-ligand interactions.h[electronic resource]  aIn: SÃO PAULO SCHOOL OF ADVANCED SCIENCES ON NEGLECTED DISEASES DRUG DISCOVERY - FOCUS ON KINETOPLASTIDS, 2015, Campinas. Book of abstracts. [Campinas]: CNPEM, [2015].c2015  ap. 115.  aSPSAS-ND3.  aDuring the last two decades, virtual screening (VS) has become an important tool for rational design of drugs and agrochemicals. However, despite of many successful cases VS approaches still have some limitations, especially regarding the ranking of potential ligands according to their binding affinity. In order to create models that can improve the ranking phase in VS campaigns, we propose an in silico approach to identify features that are important and essential to the molecular recognition process.  aBioinformatics  aBioinformática  aIn silico approach  aVirtual screening1 aNESHICH, G.