Prediction of protein-ligand interaction is essential for many areas of basic and applied research when there is no experimentally determined structure of the complex. In this study we extend our approach to protein-protein interaction prediction based on the principle of concurrently employing several docking servers by developing the QASDOM meta-server (Quality ASsessment of DOcking Models) f...

An investigation has been carried out to find out the anti cancerous compounds can exhibit anti diabetic against aldose reductase. Diabetes and cancer are common diseases worldwide. In our study we have taken 17 anti cancerous compounds from inhouse chalcones database to perform docking studies. It reveals that there are some compounds which are binding with high affinity than the average docki...

Most state-of-the-art protein-protein docking algorithms use the Fast Fourier Transform (FFT) technique to sample the six-dimensional translational and rotational space. Scoring functions including shape complementarity, electrostatics, and desolvation are usually exploited in ranking the docking conformations. While these rigid-body docking methods provide good performance in bound docking, us...

An approach of using molinspiration calculations and molecular docking on PBPs (penicillin-binding proteins) and certain β-lactamases is employed to predict the molecular properties, bioactivity and resistance of newer and reference cephalosporins. The previously synthesized cephalosporins 1-8 and reference cephalosporins were subjected to extensive evaluations by calculating the molecular prop...