Research Techniques Made Simple: Molecular Docking in Dermatology - A Foray into In Silico Drug Discovery.
J Invest Dermatol
; 139(12): 2400-2408.e1, 2019 12.
Article
in En
| MEDLINE
| ID: mdl-31753122
ABSTRACT
Drug discovery is a complex process with many potential pitfalls. To go to market, a drug must undergo extensive preclinical optimization followed by clinical trials to establish its efficacy and minimize toxicity and adverse events. The process can take 10-15 years and command vast research and development resources costing over $1 billion. The success rates for new drug approvals in the United States are < 15%, and investment costs often cannot be recouped. With the increasing availability of large public datasets (big data) and computational capabilities, data science is quickly becoming a key component of the drug discovery pipeline. One such computational method, large-scale molecular modeling, is critical in the preclinical hit and lead identification process. Molecular modeling involves the study of the chemical structure of a drug and how it interacts with a potential disease-relevant target, as well as predicting its ADMET properties. The scope of molecular modeling is wide and complex. Here we specifically discuss docking, a tool commonly employed for studying drug-target interactions. Docking allows for the systematic exploration of how a drug interacts at a protein binding site and allows for the rank-ordering of drug libraries for prioritization in subsequent studies. This process can be efficiently used to virtually screen libraries containing over millions of compounds.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Computer Simulation
/
Drug Design
/
Models, Molecular
/
Dermatology
/
Drug Evaluation, Preclinical
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Drug Discovery
/
Molecular Docking Simulation
Type of study:
Prognostic_studies
Limits:
Humans
Language:
En
Journal:
J Invest Dermatol
Year:
2019
Document type:
Article