Application of 2D and 3D-QSAR Models in Drug Design
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 31 May 2024 | Viewed by 1674
Special Issue Editor
Interests: 2D-QSAR; 3D-QSAR; Hansch analysis; Free–Wilson; structure–activity relationships; CoMFA; CoMSIA; drug design; molecular docking; molecular dynamics; medicinal chemistry; heterocycles, benzimidazole; organic synthesis; cancer
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Quantitative structure–activity relationship (QSAR) studies enable the correlation of the experimental biological activity of a series of molecules with their physicochemical properties. This allows for a) understanding the structure–activity relationship, and b) predicting the biological activity of new molecules before their synthesis. Therefore, QSAR studies make efficient the design and synthesis of new drugs. Another great advantage of QSAR studies is their versatility, as it is not necessary to know the structure of the target where the molecules act in order to formulate the equation.
We invite the scientific community to publish their work on the design and synthesis of new bioactive molecules in this Special Issue. All works that have direct or indirect applications of QSAR are welcome, such as:
- Formulation of retrospective QSAR studies that discover the pharmacophore of a family of compounds.
- QSAR studies that enable the systematization of the structure–activity relationship of new compounds or databases obtained from the literature.
- Studies that propose the creation of classical Hansch equations, Free–Wilson equations, combined equations, and 3D-QSAR studies such as CoMFA and CoMSIA.
- Works that propose new methodologies or the use of new descriptors.
- Works that employ the integrated use of QSAR techniques, docking, and molecular dynamics for the design of new drugs.
- General design of new bioactive molecules using QSAR equations and prediction of the biological activity value of the compounds, plus a retrosynthesis approach to assess their synthetic feasibility.
Dr. Jaime Mella Raipan
Guest Editor
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
- 2D-QSAR
- 3D-QSAR
- Hansch analysis
- Free–Wilson
- structure-activity relationships
- CoMFA
- CoMSIA
- drug design
- molecular docking
- molecular dynamics.
