Modified Wiener Index for Preliminary Screening of Drugs
This
tool is useful for preliminary screening of
drug molecules based on modified Wiener index
calculation. This will predict binding energy
of protein-ligand complex at a preliminary
stage. This calculation is based on structural
descriptor- Wiener Index and physico chemical
properties of drugs/ligands and active site
of proteins. The physico-chemical properties
which have been taken for drug/ligand molecules
are number of hydrogen bond donors, number
of hydrogen bond acceptors, and log P value
which contribute to the hydrophobic characteristics
of drug/ligand. The physicochemical properties
which have been taken for protein active site
information are number of hydrogen bond donors,
number of hydrogen bond acceptors.
Know more about Wiener Index. Click here to see 'How to Use Tool'.
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References
- O. Ivanciuc, D. J. Klein. Computing Wiener-Type Indices for Virtual Combinatorial Libraries Generated from Heteroatom-Containing Building Blocks. J. Chem. Inf. Comput. Sci. 2002, 42, 8-22.
- O. Ivanciuc.Topological Indices. In: Handbook of Chemoinformatics, Ed.: J. Gasteiger. Wiley-VCH, 2003, pp. 981-1003
- Tarun Jain, B. Jayaram, An all atom energy based computational protocol for predicting binding affinities of protein.ligand complexes, FEBS Letters 579 (2005) 6659.6666
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