scholarly article | Q13442814 |
P356 | DOI | 10.1007/S00894-007-0257-9 |
P2888 | exact match | https://scigraph.springernature.com/pub.10.1007/s00894-007-0257-9 |
P698 | PubMed publication ID | 18172702 |
P50 | author | Matthieu Chavent | Q38320107 |
Vincent Leroux | Q42411983 | ||
Marie-Dominique Devignes | Q42848421 | ||
P2093 | author name string | Jianhua Yao | |
Wensheng Cai | |||
Gilles Moreau | |||
Malika Smaïl-Tabbone | |||
Bernard Maigret | |||
Peter Bladon | |||
Alexandre Beautrait | |||
Léo Ghemtio | |||
Xuegang Shao | |||
P2860 | cites work | The Protein Data Bank | Q24515306 |
STING Report: convenient web-based application for graphic and tabular presentations of protein sequence, structure and function descriptors from the STING database | Q24558575 | ||
MolProbity: all-atom contacts and structure validation for proteins and nucleic acids | Q24684673 | ||
Improved prediction of HIV-1 protease-inhibitor binding energies by molecular dynamics simulations | Q24794072 | ||
H++: a server for estimating pKas and adding missing hydrogens to macromolecules | Q24813167 | ||
Successful virtual screening for novel inhibitors of human carbonic anhydrase: strategy and experimental confirmation | Q27639470 | ||
X-ray crystal structure of the liver X receptor beta ligand binding domain: regulation by a histidine-tryptophan switch | Q27641169 | ||
The three-dimensional structure of the liver X receptor beta reveals a flexible ligand-binding pocket that can accommodate fundamentally different ligands | Q27641458 | ||
VMD: visual molecular dynamics | Q27860554 | ||
Scalable molecular dynamics with NAMD | Q27860718 | ||
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules | Q28090714 | ||
Hit and lead generation: beyond high-throughput screening | Q28204526 | ||
The price of innovation: new estimates of drug development costs | Q28212140 | ||
Development and validation of a genetic algorithm for flexible docking | Q28236574 | ||
Impact of scoring functions on enrichment in docking-based virtual screening: an application study on renin inhibitors. | Q30341584 | ||
High-throughput docking for lead generation | Q30663788 | ||
Chemography: the art of navigating in chemical space. | Q30986108 | ||
Molecular dynamics and free energy analyses of cathepsin D-inhibitor interactions: insight into structure-based ligand design | Q31043825 | ||
Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B. | Q31057078 | ||
Virtual screening of chemical libraries | Q33209939 | ||
Combining docking and molecular dynamic simulations in drug design | Q33245994 | ||
Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers | Q33259936 | ||
Optimizing fragment and scaffold docking by use of molecular interaction fingerprints | Q33269786 | ||
Protein-ligand recognition using spherical harmonic molecular surfaces: towards a fast and efficient filter for large virtual throughput screening | Q34115368 | ||
Successful shape-based virtual screening: the discovery of a potent inhibitor of the type I TGFbeta receptor kinase (TbetaRI). | Q34279533 | ||
Integration of virtual and high-throughput screening | Q34988235 | ||
Retrospect and prospect of virtual screening in drug discovery | Q35018958 | ||
Structure-based virtual screening: an overview | Q35053155 | ||
Strategy of computer-aided drug design. | Q35061066 | ||
Virtual screening methods that complement HTS. | Q35807279 | ||
Virtual screening in lead discovery and optimization. | Q35875498 | ||
Therapeutic opportunities for liver X receptor modulators. | Q35927316 | ||
The liver X receptors. | Q36269546 | ||
Beyond annotation transfer by homology: novel protein-function prediction methods to assist drug discovery | Q36294114 | ||
Calculation of protein-ligand binding affinities. | Q36698596 | ||
CISOC-PSCT: a predictive system for carcinogenic toxicity | Q40491376 | ||
Flexible ligand docking: a multistep strategy approach | Q41673303 | ||
Evaluation of designed ligands by a multiple screening method: application to glycogen phosphorylase inhibitors constructed with a variety of approaches | Q43786252 | ||
Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation | Q43987901 | ||
Discovery of a potent and selective protein kinase CK2 inhibitor by high-throughput docking | Q44474542 | ||
Fast structure-based virtual ligand screening combining FRED, DOCK, and Surflex | Q46702590 | ||
Modeling water molecules in protein-ligand docking using GOLD. | Q46725683 | ||
Molecular docking of balanol to dynamics snapshots of protein kinase A. | Q46770745 | ||
Virtual screening for inhibitors of human aldose reductase. | Q47596508 | ||
A NEW MEASURE OF RANK CORRELATION | Q50368941 | ||
Toward high throughput 3D virtual screening using spherical harmonic surface representations. | Q51906445 | ||
A fast surface-matching procedure for protein-ligand docking. | Q51942482 | ||
Successful Virtual Screening of a Chemical Database for Farnesyltransferase Inhibitor Leads | Q58289960 | ||
Database searching for compounds with similar biological activity using short binary bit string representations of molecules | Q73103011 | ||
Chemical space and biology | Q81153866 | ||
P433 | issue | 2 | |
P921 | main subject | virtual screening | Q4112105 |
P304 | page(s) | 135-148 | |
P577 | publication date | 2008-01-03 | |
P1433 | published in | Journal of Molecular Modeling | Q1709860 |
P1476 | title | Multiple-step virtual screening using VSM-G: overview and validation of fast geometrical matching enrichment | |
P478 | volume | 14 |
Q28818657 | GPCRs from fusarium graminearum detection, modeling and virtual screening - the search for new routes to control head blight disease |
Q28550999 | Identification of New Antifungal Compounds Targeting Thioredoxin Reductase of Paracoccidioides Genus |
Q34226831 | Identification of novel liver X receptor activators by structure-based modeling |
Q33323177 | SHEF: a vHTS geometrical filter using coefficients of spherical harmonic molecular surfaces |
Q36057287 | Structure-based virtual screening of hypothetical inhibitors of the enzyme longiborneol synthase-a potential target to reduce Fusarium head blight disease. |
Q56749500 | VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface |
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