Pharmacokinetics Evaluation aNd Grid Utilisation IN Silico.
PENGUINS is a cheminformatic tool which combines in silico de-novo
chemical syntesis, biological screening and data-mining approaches
in order to guide drug discovery and development. PENGUINS allows
for the rational selection of designed compounds with optimal pharmacokinetic
and pharmacodynamic properties from an almost infinite number of
synthetic possibilities. PENGUINS is intended for virtual high throughput
screening and allows exploitation of previously obtained discovery
data to guide lead compounds optimisation efforts.
PENGUINS is higly integrated with multivariate analysis software.
This procedure emerged from a project with AstraZeneca EST Lead
informatics in Mölndal, and it aimed at developing a FAST prediction
tool based on 3D descriptors for ADME passive properties starting
from smile code or 2D structures.
Penguins was developed by Molecular Discovery under a collaborative
contract with AstraZeneca Mölndal.