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Review

Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches

1
Pharmacelera, Plaça Pau Vila, 1, Sector C 2a, Edificio Palau de Mar, 08039 Barcelona, Spain
2
Department of Nutrition, Food Science and Gastronomy, Faculty of Pharmacy and Food Sciences, Institute of Biomedicine (IBUB), and Institute of Theoretical and Computational Chemistry (IQTC-UB), University of Barcelona, Av. Prat de la Riba 171, E-08921 Santa Coloma de Gramanet, Spain
3
AB Science, Parc Scientifique de Luminy, Zone Luminy Enterprise, Case 922, 163 Av. de Luminy, 13288 Marseille, France
*
Authors to whom correspondence should be addressed.
Academic Editors: Diego Muñoz-Torrero and Beatriz De Pascual-Teresa
Molecules 2020, 25(20), 4723; https://doi.org/10.3390/molecules25204723
Received: 7 September 2020 / Revised: 6 October 2020 / Accepted: 11 October 2020 / Published: 15 October 2020
Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety of computational approaches, which are generally classified as ligand-based (LB) and structure-based (SB) techniques, exploit key structural and physicochemical properties of ligands and targets to enable the screening of virtual libraries in the search of active compounds. Though LB and SB methods have found widespread application in the discovery of novel drug-like candidates, their complementary natures have stimulated continued efforts toward the development of hybrid strategies that combine LB and SB techniques, integrating them in a holistic computational framework that exploits the available information of both ligand and target to enhance the success of drug discovery projects. In this review, we analyze the main strategies and concepts that have emerged in the last years for defining hybrid LB + SB computational schemes in VS studies. Particularly, attention is focused on the combination of molecular similarity and docking, illustrating them with selected applications taken from the literature. View Full-Text
Keywords: ligand-based techniques; structure-based methods; combined strategies; virtual screening; drug discovery ligand-based techniques; structure-based methods; combined strategies; virtual screening; drug discovery
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MDPI and ACS Style

Vázquez, J.; López, M.; Gibert, E.; Herrero, E.; Luque, F.J. Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches. Molecules 2020, 25, 4723. https://doi.org/10.3390/molecules25204723

AMA Style

Vázquez J, López M, Gibert E, Herrero E, Luque FJ. Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches. Molecules. 2020; 25(20):4723. https://doi.org/10.3390/molecules25204723

Chicago/Turabian Style

Vázquez, Javier, Manel López, Enric Gibert, Enric Herrero, and F. J. Luque 2020. "Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches" Molecules 25, no. 20: 4723. https://doi.org/10.3390/molecules25204723

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