TY - JOUR
T1 - The importance of employing computational resources for the automation of drug discovery
AU - Rosales-Hernández, Martha Cecilia
AU - Correa-Basurto, José
N1 - Publisher Copyright:
© 2015 Informa UK, Ltd.
PY - 2015/3/1
Y1 - 2015/3/1
N2 - Introduction: The application of computational tools to drug discovery helps researchers to design and evaluate new drugs swiftly with a reduce economic resources. To discover new potential drugs, computational chemistry incorporates automatization for obtaining biological data such as adsorption, distribution, metabolism, excretion and toxicity (ADMET), as well as drug mechanisms of action.Areas covered: This editorial looks at examples of these computational tools, including docking, molecular dynamics simulation, virtual screening, quantum chemistry, quantitative structural activity relationship, principal component analysis and drug screening workflow systems. The authors then provide their perspectives on the importance of these techniques for drug discovery.Expert opinion: Computational tools help researchers to design and discover new drugs for the treatment of several human diseases without side effects, thus allowing for the evaluation of millions of compounds with a reduced cost in both time and economic resources. The problem is that operating each program is difficult; one is required to use several programs and understand each of the properties being tested. In the future, it is possible that a single computer and software program will be capable of evaluating the complete properties (mechanisms of action and ADMET properties) of ligands. It is also possible that after submitting one target, this computer-software will be capable of suggesting potential compounds along with ways to synthesize them, and presenting biological models for testing.
AB - Introduction: The application of computational tools to drug discovery helps researchers to design and evaluate new drugs swiftly with a reduce economic resources. To discover new potential drugs, computational chemistry incorporates automatization for obtaining biological data such as adsorption, distribution, metabolism, excretion and toxicity (ADMET), as well as drug mechanisms of action.Areas covered: This editorial looks at examples of these computational tools, including docking, molecular dynamics simulation, virtual screening, quantum chemistry, quantitative structural activity relationship, principal component analysis and drug screening workflow systems. The authors then provide their perspectives on the importance of these techniques for drug discovery.Expert opinion: Computational tools help researchers to design and discover new drugs for the treatment of several human diseases without side effects, thus allowing for the evaluation of millions of compounds with a reduced cost in both time and economic resources. The problem is that operating each program is difficult; one is required to use several programs and understand each of the properties being tested. In the future, it is possible that a single computer and software program will be capable of evaluating the complete properties (mechanisms of action and ADMET properties) of ligands. It is also possible that after submitting one target, this computer-software will be capable of suggesting potential compounds along with ways to synthesize them, and presenting biological models for testing.
KW - ADMET properties
KW - Docking
KW - Molecular dynamics simulations
KW - Virtual screening
UR - http://www.scopus.com/inward/record.url?scp=84923369380&partnerID=8YFLogxK
U2 - 10.1517/17460441.2015.1005071
DO - 10.1517/17460441.2015.1005071
M3 - Artículo
C2 - 25682781
SN - 1746-0441
VL - 10
SP - 213
EP - 219
JO - Expert Opinion on Drug Discovery
JF - Expert Opinion on Drug Discovery
IS - 3
ER -