An Infrastructure to Mine Molecular Descriptors for Ligand Selection on Virtual Screening

Table 5

Molecular descriptors rules of the drug-like subset from ZINC database. In Column 1 are the molecular descriptors and in Columns 2 and 3 are the minimum and maximum values for each descriptor.

Descriptor	Minimum	Maximum
Molecular weight (MwT)	150	500
log𝑃	−4	5
Number of HBD	0	10
Number of HBA	0	10
Number of rotatable bonds (NRB)	0	8
Apolar desolvation energy (ADE)	−100	40
Polar desolvation energy (PDE)	−400	1
Total polar surface area (TPSA)	0	150
Charge (Ch)	−5	5