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Npj Drug Discovery
|
July 1, 2026
Assessing the ligand native-like pose using a quantum mechanical-derived hydropathic score for protein-ligand complementarity
Brian Medel-Lacruz, William J Zamora, Enric Herrero, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 28, 2023
Prediction of toluene/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM/MST continuum solvation models
William J Zamora, Antonio Viayna, Silvana Pinheiro, et al.
Journal of Chemical Information and Modeling
|
August 30, 2021
Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations
Vinícius Bonatto, Anwar Shamim, Fernanda Dos R Rocho, et al.
Journal of Computational Chemistry
|
January 28, 2003
Electrostatic component of solvation: comparison of SCRF continuum models
Carles Curutchet, Christopher J Cramer, Donald G Truhlar, et al.
Biochimica Et Biophysica Acta
|
April 30, 2013
Kinetics and computational studies of ligand migration in nitrophorin 7 and its Δ1-3 mutant
Ana Oliveira, Alessandro Allegri, Axel Bidon-Chanal, et al.
Bioorganic & Medicinal Chemistry Letters
|
August 27, 2015
Novel 11β-HSD1 inhibitors: C-1 versus C-2 substitution and effect of the introduction of an oxygen atom in the adamantane scaffold
Rosana Leiva, Constantí Seira, Andrew McBride, et al.
Bioorganic & Medicinal Chemistry
|
November 25, 2015
Searching for novel applications of the benzohomoadamantane scaffold in medicinal chemistry: Synthesis of novel 11β-HSD1 inhibitors
Elena Valverde, Constantí Seira, Andrew McBride, et al.
Journal of Medicinal Chemistry
|
November 11, 2005
SAR and 3D-QSAR studies on thiadiazolidinone derivatives: exploration of structural requirements for glycogen synthase kinase 3 inhibitors
Ana Martinez, Mercedes Alonso, Ana Castro, et al.
Journal of Medicinal Chemistry
|
April 20, 2011
Switching reversibility to irreversibility in glycogen synthase kinase 3 inhibitors: clues for specific design of new compounds
Daniel I Perez, Valle Palomo, Concepción Pérez, et al.
Journal of the American Chemical Society
|
January 15, 2008
Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N
Marcelo A Martí, Axel Bidon-Chanal, Alejandro Crespo, et al.
Page
of 22
Search research articles
Search
Showing results (121-130 of 215) with videos related to
Sort By:
Page
of 22
Npj Drug Discovery
|
July 1, 2026
Assessing the ligand native-like pose using a quantum mechanical-derived hydropathic score for protein-ligand complementarity
Brian Medel-Lacruz, William J Zamora, Enric Herrero, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 28, 2023
Prediction of toluene/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM/MST continuum solvation models
William J Zamora, Antonio Viayna, Silvana Pinheiro, et al.
Journal of Chemical Information and Modeling
|
August 30, 2021
Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations
Vinícius Bonatto, Anwar Shamim, Fernanda Dos R Rocho, et al.
Journal of Computational Chemistry
|
January 28, 2003
Electrostatic component of solvation: comparison of SCRF continuum models
Carles Curutchet, Christopher J Cramer, Donald G Truhlar, et al.
Biochimica Et Biophysica Acta
|
April 30, 2013
Kinetics and computational studies of ligand migration in nitrophorin 7 and its Δ1-3 mutant
Ana Oliveira, Alessandro Allegri, Axel Bidon-Chanal, et al.
Bioorganic & Medicinal Chemistry Letters
|
August 27, 2015
Novel 11β-HSD1 inhibitors: C-1 versus C-2 substitution and effect of the introduction of an oxygen atom in the adamantane scaffold
Rosana Leiva, Constantí Seira, Andrew McBride, et al.
Bioorganic & Medicinal Chemistry
|
November 25, 2015
Searching for novel applications of the benzohomoadamantane scaffold in medicinal chemistry: Synthesis of novel 11β-HSD1 inhibitors
Elena Valverde, Constantí Seira, Andrew McBride, et al.
Journal of Medicinal Chemistry
|
November 11, 2005
SAR and 3D-QSAR studies on thiadiazolidinone derivatives: exploration of structural requirements for glycogen synthase kinase 3 inhibitors
Ana Martinez, Mercedes Alonso, Ana Castro, et al.
Journal of Medicinal Chemistry
|
April 20, 2011
Switching reversibility to irreversibility in glycogen synthase kinase 3 inhibitors: clues for specific design of new compounds
Daniel I Perez, Valle Palomo, Concepción Pérez, et al.
Journal of the American Chemical Society
|
January 15, 2008
Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N
Marcelo A Martí, Axel Bidon-Chanal, Alejandro Crespo, et al.
Page
of 22