scholarly article | Q13442814 |
P50 | author | Lydia E. Kavraki | Q11749 |
Didier Devaurs | Q56805024 | ||
Dinler A Antunes | Q57118689 | ||
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Efficient molecular docking of NMR structures: application to HIV-1 protease | Q36420334 | ||
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An improved relaxed complex scheme for receptor flexibility in computer-aided drug design | Q36838120 | ||
Computational models of protein kinematics and dynamics: beyond simulation | Q36900683 | ||
Automated docking with protein flexibility in the design of femtomolar "click chemistry" inhibitors of acetylcholinesterase | Q36974755 | ||
Managing protein flexibility in docking and its applications | Q37382489 | ||
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Conformational selection and induced fit mechanism underlie specificity in noncovalent interactions with ubiquitin | Q37428879 | ||
Allostery and population shift in drug discovery | Q37795355 | ||
Recent work in the development and application of protein-peptide docking | Q38037195 | ||
Incorporating protein flexibility into docking and structure-based drug design. | Q38089793 | ||
Latest developments in molecular docking: 2010-2011 in review | Q38092807 | ||
Protein-ligand docking in the new millennium--a retrospective of 10 years in the field | Q38093314 | ||
Automated docking for novel drug discovery | Q38103932 | ||
One hundred thousand mouse clicks down the road: selected online resources supporting drug discovery collected over a decade | Q38119805 | ||
Multiscale characterization of protein conformational ensembles | Q38272896 | ||
Conformational selection or induced fit? 50 years of debate resolved | Q38363774 | ||
Improvements, trends, and new ideas in molecular docking: 2012-2013 in review. | Q38390892 | ||
Rosetta Ligand docking with flexible XML protocols | Q38425928 | ||
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Receptor-ligand molecular docking | Q38783140 | ||
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Consistent improvement of cross-docking results using binding site ensembles generated with elastic network normal modes | Q41382543 | ||
Soft docking and multiple receptor conformations in virtual screening | Q41968000 | ||
Hybrid Steered Molecular Dynamics-Docking: An Efficient Solution to the Problem of Ranking Inhibitor Affinities Against a Flexible Drug Target | Q41998223 | ||
Recipes for the selection of experimental protein conformations for virtual screening | Q42081112 | ||
Expanding the conformational selection paradigm in protein-ligand docking | Q42629379 | ||
o-Alkylselenenylated benzoic acid accesses several sites in serum albumin according to fluorescence studies, Raman spectroscopy and theoretical simulations. | Q42715923 | ||
Synergistic effects in the designs of neuraminidase ligands: analysis from docking and molecular dynamics studies | Q42910761 | ||
Studies of benzothiadiazine derivatives as hepatitis C virus NS5B polymerase inhibitors using 3D-QSAR, molecular docking and molecular dynamics | Q42998095 | ||
Simulating ligand-induced conformational changes in proteins using a mechanical disassembly method | Q43043630 | ||
Homology modeling and docking evaluation of aminergic G protein-coupled receptors | Q43148221 | ||
Four-dimensional docking: a fast and accurate account of discrete receptor flexibility in ligand docking | Q43153980 | ||
In pursuit of virtual lead optimization: pruning ensembles of receptor structures for increased efficiency and accuracy during docking | Q43170586 | ||
Predicting structural effects in HIV-1 protease mutant complexes with flexible ligand docking and protein side-chain optimization | Q43686780 | ||
Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation | Q43987901 | ||
Computational drug design accommodating receptor flexibility: the relaxed complex scheme | Q43992973 | ||
A new method for induced fit docking (GENIUS) and its application to virtual screening of novel HCV NS3-4A protease inhibitors | Q44012860 | ||
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The ensemble performance index: an improved measure for assessing ensemble pose prediction performance. | Q44636889 | ||
"Soft docking": matching of molecular surface cubes | Q44675898 | ||
Rapid protein-ligand docking using soft modes from molecular dynamics simulations to account for protein deformability: binding of FK506 to FKBP. | Q44784463 | ||
Protein flexibility in ligand docking and virtual screening to protein kinases. | Q44786754 | ||
Computational modeling on the recognition of the HRE motif by HIF-1: molecular docking and molecular dynamics studies | Q46122781 | ||
Representing receptor flexibility in ligand docking through relevant normal modes. | Q46211444 | ||
Unveiling the full potential of flexible receptor docking using multiple crystallographic structures | Q46563192 | ||
P433 | issue | 12 | |
P407 | language of work or name | English | Q1860 |
P921 | main subject | protein design | Q410814 |
P304 | page(s) | 1301-1313 | |
P577 | publication date | 2015-09-28 | |
P1433 | published in | Expert Opinion on Drug Discovery | Q5421204 |
P1476 | title | Understanding the challenges of protein flexibility in drug design | |
P478 | volume | 10 |
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