Many people view chemoinformatics as an extension of chemical information, which is a well-established concept covering many areas that employ chemical structures, data storage and computational methods, such as compound registration databases, on-line chemical literature, SAR (Structure-Activity Relationsip) analysis and molecule-property calculation. [Timothy Ritchie "Chemoinformatics; manipulating chemical information to facilitate decision- making in drug discovery" Drug Discovery Today 6(16): 813-814, Aug. 2001]- Category ID : 423578
Free on-line calculation of lipophilicity, logP, aqueous solubility, logS, molecular indices using Java applets. Analysis methods include neural networks, partial least squares and unsupervised forward selection.
Software tools for generating fragment-based descriptors for chemical compounds with applications to similarity search, virtual screening and library design.
Software to calculate various drug-relevant properties of chemical structures. Prediction results are given a value and color coded for such properties as toxicity and solubility.
Free software that facilitates and improves the design of chemical combinatorial libraries. It automates the process of reducing vendor chemical lists based on desired product properties.