In Silico and In Vitro Screening of Small Molecule Inhibitors
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 5 November 2024 | Viewed by 65
Special Issue Editors
Interests: isosteric drug design; design of small molecular kinase inhibitors (SMKIs); synthetic medicinal and pharmaceutical chemistry; anticancer drug discovery; melanoma; in silico molecular modeling; early drug discovery
Special Issues, Collections and Topics in MDPI journals
Interests: medicinal chemistry; drug design and synthesis; small molecules; heterocyclic compounds; hit-to-lead development; anticancer drug discovery; carbonic anhydrase inhibitors; antimicrobial drugs; structure–activity relationship study; molecular docking
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
In the early drug discovery process, the combination of in silico tools with experimental in vitro assays shows unparalleled prospects for accelerating the discovery and identification of potential small molecule inhibitors (SMIs). SMIs are considered promising candidates in targeted therapy and modern drug discovery in different diseases and disorders, including cancers, microbial infections, autoimmune diseases and other metabolic conditions.
This Special Issue aims to highlight the latest advances, challenges and applications of in silico tools and in vitro screening in the field of drug discovery of SMIs. We welcome the submission of research and review articles on advances in the drug discovery, design and development of biological target inhibitors against different disease models. Scientists from both academia and industry are invited to submit their manuscripts covering relevant topics, including the design and synthesis of novel chemical entities (NCEs), repurposing of approved drugs, cell-based or animal experiments and in silico computational approaches to elucidate future directions in drug discovery.
The main objective of this Special Issue is to provide a comprehensive overview of cutting-edge in silico and in vitro screening methodologies for the design and development of bioactive NCEs with therapeutic relevance across various disease contexts, with a specific focus on the elucidation of SMI–biological target interaction mechanisms by employing the synergistic strategy of combining computational with experimental approaches.
Dr. Usama Ammar
Dr. Domiziana Masci
Guest Editors
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.
Keywords
- early drug discovery
- small molecule inhibitors (SMIs)
- new chemical entities (NCEs)
- drug repurposing
- in silico screening
- in vitro assays
- targeted therapy
- high-throughput screening
- pharmacophore-based modeling
- bioactive compounds
- structure-based drug design
