Current developments of computer-aided drug design

3D-QSAR studies on 5-hydroxy-6-oxo-1,6-dihydropyrimidine-4- carboxamide derivatives as HIV-1 integrase inhibitors

“…The optimum number of components (ONC) was obtained using Leave-One-Out (LOO) option. Using this ONC, final non-cross validated model was generated [23,24].…”

In silico molecular modeling and docking studies on the leishmanial tryparedoxin peroxidase

“…Templates for homology modeling should be selected from the evolutionary closest protein family and have a sequence identity higher than 50%, which is ideal for drug design (Hillisch et al 2004, Bishop et al 2008. Computer-aided drug discovery process comprises three main steps; prediction of the 3D structure of the protein, prediction of the possible ligands and docking procedures and biological testing of the drug candidates (Huang et al 2010). In this work, 3D structure of tryparedoxin peroxidase (2-Cys peroxiredoxin type) from L. donovani (LdTXNPx) was described by homology modeling method based on the template of tryparedoxin peroxidase from C. fasciculata and docking studies was performed with selected five compounds.…”

Computer Aided Design of Molecular Imprinted Polymer for Selective Recognition of Capsaicin

“…Ideally dummy template should have similar physical and chemical properties as target. In this case, we may apply a systematic analysis namely molecular similarity technique which is commonly utilized in drug design methodology [19][20]. Using this technique, many success stories in finding new drugs have been achieved using combination of molecular similarity and Quantitative Structure-Activity Relationships (QSAR) [21][22][23].…”