Special Issue "Structure and Ligand Based Drug Design"
Deadline for manuscript submissions: 31 December 2023 | Viewed by 16093
Current pharmaceutical R&D faces outstanding challenges, as the scientific breakthroughs made in the past two decades have completely changed the field. Core methods such as high-throughput screening (HTS) are increasingly used in conjunction with emerging strategies that rely on genomics, chemical biology, and molecular modeling. These cutting-edge techniques have substantially contributed to our understanding of key biological processes, as well as important advances in the arsenal of methods that can be used for drug research. Together with synthetic strategies such as combinatorial chemistry, these state-of-the-art technologies are shaping the future of the pharmaceutical industry, supporting the continued expansion of the chemical space explored in drug discovery.
Usually, these computer-aided works combine ligand and structure-based drug design strategies (LBDD and SBDD, respectively) with a large number of experimental techniques. The widely used SBDD method, molecular docking, homology modeling, molecular dynamics and structure-based virtual screening provide relevant insights into ligand–receptor interactions. LBDD methods such as pharmacophore modeling, quantitative structure–activity relationship (QSAR), and ligand-based virtual screening are equally important, and have been used to explore small molecule databases and generate correlations between chemical characteristics and pharmacological activities. A quantitative structure–property relationship model (QSPR) is also a hot topic of LBDD, and it is the core of predicting pharmacokinetics and toxicity-related characteristics based on various machine learning or artificial intelligence (AI) methods. This research topic includes the latest applications of LBDD and SBDD in drug activity research and drug absorption, distribution, metabolism, excretion, and toxicity (ADME / Tox). Including original and review articles, it also reports the latest developments in novel software, tools, resources, and algorithms in drug discovery.
Pharmaceuticals invites both reviews and original articles regarding the advancement of high-throughput genetic and chemical screening and novel areas of applications. Topics include, but are not limited to: ligand-based drug design; structure-based drug design; molecular modeling; drug discovery; medicinal chemistry; pharmaceutical chemistry; cheminformatics; ADEMT prediction; molecular generation and optimization, and artificial intelligence-based drug design (AIDD). Submissions from authors in both academic and industrial domains are welcome. The collection of manuscripts will be published as a Special Issue.
Prof. Dr. Dongsheng Cao
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Pharmaceuticals is an international peer-reviewed open access monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.