Recent Advances in Computer Aided Drug Design

Dear Colleagues,

Computer-aided drug design (CADD) is an effective strategy for accelerating and economizing the drug discovery and development process. Because of the dramatic increase in the availability of information on biological macromolecules and small molecules, the applicability of computational drug discovery has been extended and broadly applied to nearly every stage in the drug discovery and development workflow, including target identification and validation, lead discovery and optimization, and preclinical tests. PreADMET analysis (prediction of absorption, distribution, metabolism, excretion, and toxicity) is one example. The best lead molecules (ligands) have “drug-like” characteristics and possess desired physicochemical properties (MW, log P, number of rotatable bonds) etc., and candidates can be tested. Due to the lack of drug targets, the control of a broad spectrum of diseases including Alzheimer’s, Huntington’s, cancer, etc. is difficult. The present scenario could greatly benefit from accepted methods such as molecular docking, pharmacophore modeling and mapping, de novo design, molecular similarity calculation, and sequence-based virtual screening, which have been greatly improved with Al technology and applications.

The most striking feature of in silico approaches is their ability to provide rapid and rational insights in screening the identification of potential drug targets for various diseases.

This Special Issue aims to collect new approaches developed to overcome the main issues faced by medicinal chemists in drug discovery and the biological evaluation of these promising drug targets. A further aim is to address challenging biological validations by testing in cell-culture and animal models. This drug target identification is an intermediate step prior to successful clinical trials, making it truly essential for modern researchers in the fields of drug discovery and structural bioinformatics.

Dr. Pradeepkiran Jangampalli Adi
Prof. Sri Bhashyam Sainath
Guest Editors

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• molecular docking
• homology modeling
• docking studies
• bioinformatics and computational biology
• proteomics
• modeling and docking
• molecular dynamics simulation
• computational chemistry