ChemoSoftTM is an integrated software environment ensuring chemoinformatics solutions for drug design, combinatorial and classical chemistry. Increase the rate of your creativity with ChemoSoftTM tools for: Medicinal chemistry and computer-aided drug/molecular design:
In-silico lead generation: dissimilarity- and diversity-based selection, clustering;
Unique algorithms for Diversity of Heterocycles and Diversity of Plates;
Similarity-based prioritization incl. data fusion (targets and similarity measures);
Unique Bioisoster Similarity/De novo generation of bioisosters;
In-silico lead optimization: non-linear QSAR + descriptors + feature selection;
ADME-based filtering (by Lipinski, Veber, traffic lights and other rules);
Ligand-based virtual screening and molecular modeling:
2D-3D Conversion, generation of multiple conformers/stereoisomers;
3D Pharmacophore query editor and pharmacophore search;
Unique creative pharmacophore search;
Combinatorial, classical chemistry and data mining:
Integrated size-unrestricted chemical and spectral database management system;
Size-unrestricted combinatorial libraries (scaffold-, libraries- and reaction-based).
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