Current Computer - Aided Drug Design - Volume 12, Issue 1, 2016

Compound selectivity prediction plays an important role in identifying potential compounds that bind to the target of interest with high affinity. However, there is still short of efficient and accurate computational approaches to analyze and predict compound selectivity. In this paper, we propose two methods to improve the compound selectivity prediction. We employ an improved multitask learning method in Neural Net Read More

Inverse (or reverse) docking approach which involves docking of a ligand against a set of protein structures to predict possible protein target(s), possess limitations, including inefficient empirical scoring schemes and similarities in protein active site shape and physico-chemical properties. To overcome this limitation, we combined receptor- and ligand-based methods to predict probable protein targets. We showed that the exp Read More

The increasing mortality due to antibacterial resistance necessitates the search for novel antimicrobial agents. Hence, series of 1-R-2-([1,2,4]triazolo[1,5-c]quinazoline-2-ylthio)etanon(ol)s were synthesized, evaluated by spectral data and studied against St. aureus, M. luteum, E. faecalis, E. aerogenes, P. aeruginosa, C. sakazakii, E. coli, K. pneumonia, hospital Streptococcus spp., C. albicans and A. niger in 100, 50 Read More

Background: Human immunodeficiency virus type 1 (HIV-1) infection ultimately leading to acquired immunodeficiency syndrome (AIDS), remains a significant problem. CCR5 is a member of the chemokine receptor family that is utilized in the early stage of the replication cycle by the most commonly transmitted M-tropic strains of HIV-1. In this study, we developed 3D-QSAR models using CoMFA and CoMSIA methods on a s Read More

Poor pharmacokinetic and toxicity profiles are major reasons for the low rate of advancing lead drug candidates into efficacy studies. The In-silico prediction of primary pharmacokinetic and toxicity properties in the drug discovery and development process can be used as guidance in the design of candidates. In-silico parameters can also be used to choose suitable compounds for in-vivo testing thereby reducing the numb Read More

We have carried out systematic large-basis set quantum chemical computations at Møller- Plesset second-order perturbation (MP2) and couple cluster singles + doubles CCSD and CCSD(T)with triples correction levels of theories on a set of 55 halogenated carbons in the Crebelli toxicological dataset. We have computed a number of electronic properties at optimized geometries such as vertical electron affinities, HOMO-LUMO Read More

The protease β-secretase plays a critical role in the synthesis of pathogenic amyloid-β in Alzheimer’s disease. In this study, pharmacophore constructed from receptor-ligand complex was used to screen Chemdiv and Zinc database and the resulting hits were subjected to docking experiments using LiandFit and CDOCKER programs. Molecules with high consensus scores and good interaction patterns in docking pro Read More