Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics II

Dear Colleagues,

We are pleased to inform you that Molecules will be launch the second part of the Special Issue “Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics“ https://www.mdpi.com/journal/molecules/special_issues/comput_appr_drug_dis_des_med_chem_bio.

Understanding ligand–receptor interaction is a key feature in all research fields related to drug design and discovery. This issue will focus on computational approaches that can improve the development of in silico methodologies, a primary need in pharmaceutical sciences. The ongoing and widespread discovery of new biological targets suitable for therapeutic intervention should be paralleled by a high and fast development of newly discovered ligands (potential drugs) or the repurposing of an old drug for the treatment of new diseases.

In this light, all computational approaches, such as docking, induced-fit docking, molecular dynamics simulations, free energy calculations, and reverse modeling, represent efficient tools to obtain insights into structure–function relationships for small molecules and/or natural compounds, also including ligand-based approaches, such as molecular similarity fingerprints, shape methods, pharmacophore modeling, and QSAR, extensively used in hit/lead identification and optimization.

Let us also not forget that drug design and the development process strive to predict the metabolic fate of a drug candidate to establish a relationship between the pharmacodynamics and pharmacokinetics and to highlight the potential toxicity of the drug candidate. In recent years, the improvement of in silico approaches has allowed researchers to obtain more reliable data. As such, this Special Issue welcomes submissions from researchers in the field of computational drug discovery and design, including original research and review articles related to pharmaceutical sciences, pharmacology, chemical biology, and bioinformatics.

Papers combining both experimental and computational studies are also encouraged.

Prof. Dr. Anna Maria Almerico
Prof. Dr. Marco Tutone
Guest Editors

Manuscript Submission Information

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