QSID Tool: a new three-dimensional QSAR environmental tool
QSID Tool (Quantitative structure-activity relationship tool for Innovative Discovery) was developed to provide an easy-to-use, robust and high quality environmental tool for 3D QSAR. Predictive models developed with QSID Tool can accelerate the discovery of lead compounds by enabling researchers to formulate and test hypotheses for optimizing efficacy and increasing drug safety and bioavailability early in the process of drug discovery. QSID Tool was evaluated by comparison with SYBYL (R) using two different datasets derived from the inhibitors of Trypsin (Bohm et al., J Med Chem 42:458, 1999) and p38-MAPK (Liverton et al., J Med Chem 42:2180, 1999; Romeiro et al., J Comput Aided Mol Des 19:385, 2005; Romeiro et al., J Mol Model 12:855, 2006). The results suggest that QSID Tool is a useful model for the prediction of new analogue activities.
3d qsar binding affinity pls cross-validation molecular alignment neural network