New perspectives on the computational characterization of the kinetics of binding-unbinding in drug design: implications for novel therapies
The efficiency and the propensity of a drug to be bound to its target protein have been inseparable concepts for decades now. The correlation between the pharmacological activity and the binding affinity has been the first rule to design and optimize a new drug rationally. However, this argument doe...
Main Authors: | Liliana M. Moreno-Vargas, Diego Prada-Gracia |
---|---|
Format: | Article |
Language: | English |
Published: |
Permanyer
2016-11-01
|
Series: | Boletín Médico del Hospital Infantil de México |
Subjects: | |
Online Access: | http://www.sciencedirect.com/science/article/pii/S1665114616301447 |
Similar Items
-
Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from τRAMD simulations
by: Ariane Nunes-Alves, et al.
Published: (2021-01-01) -
Machine Learning Analysis of τRAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times
by: Daria B. Kokh, et al.
Published: (2019-05-01) -
Application of computational methods for anticancer drug discovery, design, and optimization
by: Diego Prada-Gracia, et al.
Published: (2016-11-01) -
Comparison Study of Computational Prediction Tools for Drug-Target Binding Affinities
by: Maha Thafar, et al.
Published: (2019-11-01) -
Dynamic Docking: A Paradigm Shift in Computational Drug Discovery
by: Dario Gioia, et al.
Published: (2017-11-01)