- Virtual Computational Chemistry Laboratory
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The VCCLAB is a collaborative project funded by INTAS (2001-2004). The VCCLAB site provides free on-line calculations using a number of software tools: ALOGPS 2.1* program to predict lipophilicity and aqueous solubility of molecules; ASNN* Associative Neural Network calculates highly predictive non-linear neural network models; E-BABEL is molecular structure information interchange hub based on OpenBabel; PNN Polynomial Neural Network produces clearly interpretable analytical non-linear models; PCLIENT generates more than 3000 descriptors; E-DRAGON calculates DRAGON molecular indices; PLS Partial List Squares implements original two-step descriptors selection procedure; UFS Unsupervised Forward Selection produces a reduced data set that contains no redundancy and a minimal amount of multicollinearity.
*standalone version is also available and it is free for academic and non for profit organizations.
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