ADME and toxicology testing are one of the most important research activities related to new drug discovery. Ensuring a good ADMET study will accelerate approval and therefore commercialization of your drug product – and hence pharmacokinetics remain at the forefront of drug formulation and development Since the pharmaceutical and biotechnology companies are utilising innovative technologies, A...

This article reviews current achievements in the field of chemoinformatics and their impact on modern drug discovery processes. The main data mining approaches used in cheminformatics, such as descriptor computations, structural similarity matrices, and classification algorithms, are outlined. The applications of cheminformatics in drug discovery, such as compound selection, virtual library gen...

Hepatitis C Virus (HCV) infection is a serious cause of chronic liver disease worldwide with more than 170 million infected individuals at a risk of developing significant morbidity and mortality. There is no effective treatment or prevention till date for HCV infection. We describe the computed binding of 10 compounds to the allosteric binding site of RNA dependent RNA polymerase enzyme. These...

Lipophilicity is a key physicochemical property that plays a critical role in determining ADMET properties and the overall suitability of drug candidates. Increasing evidence suggests that control of physicochemical properties like lipophilicity, within a defined optimal range, can improve compound quality and the likelihood of therapeutic success. Particular attention to this optimum region of...

Drug development has a high attrition rate, with poor pharmacokinetic and safety properties a significant hurdle. Computational approaches may help minimize these risks. We have developed a novel approach (pkCSM) which uses graph-based signatures to develop predictive models of central ADMET properties for drug development. pkCSM performs as well or better than current methods. A freely accessi...

A doença de Alzheimer (DA) é atualmente uma das demências mais estudadas devido ao aumento casos com o passar dos anos. Os inibidores acetilcolinesterase (AChE) tem sido amplamente estudados intuito obtermos novos candidatos a fármacos no combate DA. Neste sentido derivados do produto natural 6-gingerol foram planejdos e analisados ​​frente inibição da enzima in silico sua previsão sobre modelo...