Special Issue "Frontiers in Computational Chemistry for Drug Discovery"
Deadline for manuscript submissions: closed (20 June 2018)
Prof. Dr. F. Javier Luque
Department of Nutrition, Food Sciences and Gastronomy, Faculty of Pharmacy and Food Sciences, Institute of Biomedicine (IBUB) and Institute of Theoretical and Computational Chemistry (IQTC), University of Barcelona, Av. Prat de la Riba 171, E-08921 Santa Coloma de Gramenet, Spain
Website | E-Mail
Interests: computational biology; molecular modeling; molecular simulations; drug design; multitarget compounds; neurodegeneration; antiviral compounds
Nowadays, computational methods pervade almost all aspects of drug discovery. Computer-assisted tools contribute to the decision-making process along the entire drug discovery pipeline, including the validation of suitable targets, high-throughput screening of molecular libraries, optimization of lead compounds, and the balance between pharmacological potency and physico-chemical and pharmacokinetic properties. This tendency will be reinforced in the next few years due to the continued increases in computer power, and the elaboration of sophisticated algorithms to capture the physico-chemical principles that underlie the activity of drugs. This effort should enable drug discovery methodology to evolve from approximate to more rigorous methods. How should computational methods evolve to ameliorate the success of drug discovery? The answer to this question is related to the identification of the current limitations faced by computational algorithms to unveil the delicate balance between factors that determine both potency and ADMET properties of drug candidates. This Special Issue aims to provide a forum for the dissemination of the latest information on new computational approaches and methods in the exciting area of drug discovery.
We welcome original articles and short communications, as well as a limited number of review articles, on new approaches and methods of computational chemistry for drug discovery. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on the website.
Prof. Dr. F. Javier Luque
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 papers will be 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. Molecules is an international peer-reviewed open access semimonthly 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 1800 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.
- drug discovery
- ligand-receptor recognition
- binding affinity
- binding kinetics
- computational chemistry
- enhanced sampling techniques
- quantum mechanics
- free energy methods
- structure-based design