Collection of Substituents and Spacers Extracted from Bioactive Molecules

Virtual Computational Chemistry Laboratory provides free on-line tools, helpful in performing computational chemistry, ADME/T and chemoinformatics tasks including the building and visualisation of chemical structures, the calculation of molecular properties and the analysis of relationships between chemical structure and properties. All these tools are developed, provided and supported by the VCCLAB partners. The on line software ALOGPS 2.1 is an accurate program to predict lipophilicity and aqueous solubility of molecules

ASNN calculates highly predictive non-linear neural network models

E-BABEL is molecular structure information interchange hub

PNN produces clearly interpretable analytical non-linear models

PCLIENT generates more than 3000 descriptors

E-DRAGON calculates DRAGON molecular indices

PLS implements original two-step descriptors selection procedure

UFS produces a reduced data set that contains no redundancy and a minimal amount of multicollinearity

The Molecular Descriptors website is dedicated to all the scientists who propose new molecular descriptors and/or apply molecular descriptors in scientific research.

The aim of this website is to collect the information related to the molecular descriptors, thus helping researchers in their daily work. Software, books, links, events and news are collected in a synthetic way to allow a quick and easy consultation. Moreover, this website could be an incentive to open a forum on molecular descriptors, where experts can initiate discussions on different topics related to the molecular descriptors as well as collect lists of bibliographic references about descriptors or discuss some interpretations about them.

Dragon is an application for the calculation of molecular descriptors: the evaluation version can be downloaded.

At the same website there is MobyDigs, a software package (available for evaluation) for the calculation of regression models by using genetic algorithms for variable selection to obtain an optimal subset of predictive models.

The QSAR and Modeling Society provides several resources about databases, software, supercomputing centers, web services