Computational chemistry and computer-aided drug discovery: Part I

Computer-aided drug discovery

Computational approaches are an integral part of interdisciplinary drug discovery research. Understanding the science behind computational tools, their opportunities, and limitations is essential to make a true impact on drug discovery at different levels. If applied in a scientifically meaningful way, computational methods improve the ability to identify and evaluate potential drug molecules, ...

Drug Discovery Acceleration Using Digital Microfluidic Biochip Architecture and Computer-aided-design Flow

A Digital Microfluidic Biochip (DMFB) offers a promising platform for medical diagnostics, DNA sequencing, Polymerase Chain Reaction (PCR), and drug discovery and development. Conventional Drug discovery procedures require timely and costly manned experiments with a high degree of human errors with no guarantee of success. On the other hand, DMFB can be a great solution for miniaturization, int...

Computer-Aided Drug Discovery in Plant Pathology

Control of plant diseases is largely dependent on use of agrochemicals. However, there are widening gaps between our knowledge on plant diseases gained from genetic/mechanistic studies and rapid translation of the knowledge into target-oriented development of effective agrochemicals. Here we propose that the time is ripe for computer-aided drug discovery/design (CADD) in molecular plant patholo...

Medications Development: Drug Discovery, Databases, and Computer-Aided Drug Design

A review: Recent computational approaches in medicinal chemistry: Computer aided drug designing and delivery

Traditional medicinal chemistry paradigms, relying initially on ‘wet’ chemistry followed by screening and lead optimizations, are expensive and time consuming. On the other hand, initial in silico screening that guides the synthesis and screening of selected compounds has proven to be a better approach to accelerate drug discovery and reduce the cost of the discovery phase. The Special Focus is...