Molecular docking algorithms
R Dias, J de Azevedo, F Walter - Current drug targets, 2008 - ingentaconnect.com
By means of virtual screening of small molecules databases it is possible to identify new
potential inhibitors against a target of interest. Molecular docking is a computer simulation …
potential inhibitors against a target of interest. Molecular docking is a computer simulation …
Search strategies and evaluation in protein–protein docking: principles, advances and challenges
SY Huang - Drug discovery today, 2014 - Elsevier
Highlights•Search strategies of current protein–protein docking algorithms were
reviewed.•Challenges and future directions of established approaches were discussed.•Post …
reviewed.•Challenges and future directions of established approaches were discussed.•Post …
Updates to the integrated protein–protein interaction benchmarks: docking benchmark version 5 and affinity benchmark version 2
We present an updated and integrated version of our widely used protein–protein docking
and binding affinity benchmarks. The benchmarks consist of non-redundant, high-quality …
and binding affinity benchmarks. The benchmarks consist of non-redundant, high-quality …
Accelerating protein docking in ZDOCK using an advanced 3D convolution library
Computational prediction of the 3D structures of molecular interactions is a challenging
area, often requiring significant computational resources to produce structural predictions …
area, often requiring significant computational resources to produce structural predictions …
ZDOCK: an initial‐stage protein‐docking algorithm
The development of scoring functions is of great importance to protein docking. Here we
present a new scoring function for the initial stage of unbound docking. It combines our …
present a new scoring function for the initial stage of unbound docking. It combines our …
ClusPro: a fully automated algorithm for protein–protein docking
Abstract ClusPro (http://nrc. bu. edu/cluster) represents the first fully automated, web-based
program for the computational docking of protein structures. Users may upload the …
program for the computational docking of protein structures. Users may upload the …
ClusPro: an automated docking and discrimination method for the prediction of protein complexes
Motivation: Predicting protein interactions is one of the most challenging problems in
functional genomics. Given two proteins known to interact, current docking methods …
functional genomics. Given two proteins known to interact, current docking methods …
Global rigid body modeling of macromolecular complexes against small-angle scattering data
MV Petoukhov, DI Svergun - Biophysical journal, 2005 - cell.com
New methods to automatically build models of macromolecular complexes from high-
resolution structures or homology models of their subunits or domains against x-ray or …
resolution structures or homology models of their subunits or domains against x-ray or …
Adenylyl cyclase-associated protein 1 is a receptor for human resistin and mediates inflammatory actions of human monocytes
Human resistin is a cytokine that induces low-grade inflammation by stimulating monocytes.
Resistin-mediated chronic inflammation can lead to obesity, atherosclerosis, and other …
Resistin-mediated chronic inflammation can lead to obesity, atherosclerosis, and other …
ZRANK: reranking protein docking predictions with an optimized energy function
Protein–protein docking requires fast and effective methods to quickly discriminate correct
from incorrect predictions generated by initial‐stage docking. We have developed and …
from incorrect predictions generated by initial‐stage docking. We have developed and …