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Is It Reliable to Take the Molecular Docking Top Scoring Position as the Best Solution without Considering Available Structural Data?

Ramírez D.; Caballero J. (MDPI AG, 2018)

In silico prediction of P-glycoprotein binding: Insights from molecular docking studies

Vilar S.; Sobarzo-Sánchez E.; Uriarte E. (Bentham Science Publishers, 2019)

Potent in Vitro α-Glucosidase Inhibition of Secondary Metabolites Derived from Dryopteris cycadina

Amin S.; Ullah B.; Ali M.; Rauf A.; Khan H.; Uriarte E.; Sobarzo-Sánchez E. (MDPI AG, 2019)

Insights into cytochrome bc1 complex binding mode of antimalarial 2-hydroxy-1,4-naphthoquinones through molecular modelling

Sodero, Ana Carolina Rennó; Vieira, Bárbara Abrahim; Torres, Pedro Henrique Monteiro; Pascutti, Pedro Geraldo; Garcia, Célia R. S.; Ferreira, Vitor Francisco; Rocha, David Rodrigues da; Ferreira, Sabrina Baptista; Silva, Floriano Paes (Fundação Oswaldo Cruz. Instituto Oswaldo Cruz., 2018)

Biological activities and molecular docking of brassinosteroids 24-norcholane type analogs

Díaz K.; Espinoza L.; Carvajal R.; Conde-González M.; Niebla V.; Olea A.F.; Coll Y. (MDPI AG, 2020)

Design, Synthesis and Docking Calculations of Prenylated Chalcones as Selective Monoamine Oxidase B Inhibitors with Antioxidant Activity

Mellado M.; Salas C.O.; Uriarte E.; Viña D.; Jara-Gutiérrez C.; Matos M.J.; Cuellar M. (Wiley-Blackwell, 2019)

Interactions of 2-phenyl-benzotriazole xenobiotic compounds with human Cytochrome P450-CYP1A1 by means of docking, molecular dynamics simulations and MM-GBSA calculations

Mena-Ulecia K.; MacLeod-Carey D. (Elsevier Ltd, 2018)

In silico evidence of direct interaction between statins and β-amyloid

Shakour N.; Bianconi V.; Pirro M.; Barreto G.E.; Hadizadeh F.; Sahebkar A. (Wiley-Liss Inc., 2019)

Molecular insights of a xyloglucan endo-transglycosylase/hydrolase of radiata pine (PrXTH1) expressed in response to inclination: Kinetics and computational study

Morales-Quintana L.; Carrasco-Orellana C.; Beltrán D.; Moya-León M.A.; Herrera R. (Elsevier Masson SAS, 2019)

Minimal structural changes determine full and partial nicotinic receptor agonist activity for nicotine analogues

Gonzalez-Gutierrez J.P.; Hodar M.; Viscarra F.; Paillali P.; Guerra-Díaz N.; Pessoa-Mahana H.; Hernández-Morantes J.J.; Pérez-Sánchez H.; Bermúdez I.; Reyes-Parada M.; Iturriaga-Vásquez P. (MDPI AG, 2019)

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