相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。A bibliometric analysis of the literature of chemoinformatics
Peter Willett
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Relating protein pharmacology by ligand chemistry
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Chemical similarity searches: when is complexity justified?
Robert P. Sheridan
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A Schuffenhauer et al.
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Scaffold hopping using clique detection applied to reduced graphs
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Molecular field extrema as descriptors of biological activity: Definition and validation
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Generation of a focused set of GSK compounds biased toward ligand-gated ion-channel ligands
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Comparison of consensus scoring strategies for evaluating computational models of protein-ligand complexes
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JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
The use of consensus scoring in ligand-based virtual screening
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JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
Enhancing the effectiveness of similarity-based virtual screening using nearest-neighbor information
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JOURNAL OF MEDICINAL CHEMISTRY (2005)
Scaffold hopping with molecular field points: Identification of a cholecystokinin-2 (CCK2) receptor pharmacophore and its use in the design of a prototypical series of pyrrole- and imidazole-based CCK2 antagonists
CMR Low et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
Multiple-ligand-based virtual screening: Methods and applications of the MTree approach
G Hessler et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
Using extended-connectivity fingerprints with Laplacian-modified Bayesian analysis in high-throughput screening follow-up
D Rogers et al.
JOURNAL OF BIOMOLECULAR SCREENING (2005)
Comparison of three holographic fingerprint descriptors and their binary counterparts
U Fechner et al.
QSAR & COMBINATORIAL SCIENCE (2005)
Comparing protein-ligand docking programs is difficult
JC Cole et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2005)
Computer-based de novo design of drug-like molecules
G Schneider et al.
NATURE REVIEWS DRUG DISCOVERY (2005)
Consensus scoring criteria for improving enrichment in virtual screening
JM Yang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
A hierarchical clustering approach for large compound libraries
A Böcker et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
Lead hopping using SVM and 3D pharmacophore fingerprints
JC Saeh et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
Graph kernels for molecular structure-activity relationship analysis with support vector machines
P Mahé et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
Keynote review: Structural biology and drug discovery
M Congreve et al.
DRUG DISCOVERY TODAY (2005)
Assessing the reliability of a QSAR model's predictions
L He et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2005)
Small molecule shape-fingerprints
JA Haigh et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
Virtual screening workflow development guided by the receiver operating characteristic curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4
N Triballeau et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction
TS Rush et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
Assessment of chemical libraries for their druggability
S Sirois et al.
COMPUTATIONAL BIOLOGY AND CHEMISTRY (2005)
Hit-directed nearest-neighbor searching
V Shanmugasundaram et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
Enhancement of the chemical semantic web through the use of InChI identifiers
SJ Coles et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2005)
Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures
J Hert et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Clustering files of chemical structures using the fuzzy k-means clustering method
JD Holliday et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy
RA Friesner et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Data shaving: A focused screening approach
SK Schreyer et al.
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Conditional probability: A new fusion method for merging disparate virtual screening results
JW Raymond et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Enhancing the effectiveness of virtual screening by fusing nearest neighbor lists: A comparison of similarity coefficients
M Whittle et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Classification of kinase inhibitors using a Bayesian model
XY Xia et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Fusion of effective retrieval strategies in the same information retrieval system
SM Beitzel et al.
JOURNAL OF THE AMERICAN SOCIETY FOR INFORMATION SCIENCE AND TECHNOLOGY (2004)
Integrating virtual screening in lead discovery
TI Oprea et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2004)
Lead hopping. Validation of topomer similarity as a superior predictor of similar biological activities
RD Cramer et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Novel technologies for virtual screening
T Lengauer et al.
DRUG DISCOVERY TODAY (2004)
The problem of overfitting
DM Hawkins
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Molecular similarity analysis and virtual screening by mapping of consensus positions in binary-transformed chemical descriptor spaces with variable dimensionality
JW Godden et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Molecular similarity searching using atom environments, information-based feature selection, and a naive Bayesian classifier
A Bender et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Descriptors you can count on? Normalized and filtered pharmacophore descriptors for virtual screening
AC Good et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2004)
Measuring CAMD technique performance: A virtual screening case study in the design of validation experiments
AC Good et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2004)
3D-QSAR illusions
AM Doweyko
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2004)
POT-DMC: A virtual screening method for the identification of potent hits
JW Godden et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
J Hert et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2004)
Molecular similarity: a key technique in molecular informatics
A Bender et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2004)
Lessons in molecular recognition: The effects of ligand and protein flexibility on molecular docking accuracy
JA Erickson et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Similarity to molecules in the training set is a good discriminator for prediction accuracy in QSAR
RP Sheridan et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
The reduced graph descriptor in virtual screening and data-driven clustering of high-throughput screening data
G Harper et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Virtual screening using protein-ligand docking: Avoiding artificial enrichment
ML Verdonk et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
The role of the medicinal chemist in drug discovery - Then and now
JG Lombardino et al.
NATURE REVIEWS DRUG DISCOVERY (2004)
Comparison of support vector machine and artificial neural network systems for drug/nondrug classification
E Byvatov et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)
ADME-Tox in drug discovery: integration of experimental and computational technologies
HS Yu et al.
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Similarity searching in databases of flexible 3D structures using smoothed bounded distance matrices
JW Raymond et al.
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Analysis and display of the size dependence of chemical similarity coefficients
JD Holliday et al.
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Active learning with support vector machines in the drug discovery process
MK Warmuth et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)
ADMET in silico modelling:: Towards prediction paradise?
H van de Waterbeemd et al.
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Decision forest: Combining the predictions of multiple independent decision tree models
WD Tong et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)
Similarity metrics for ligands reflecting the similarity of the target proteins
A Schuffenhauer et al.
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Combination of fingerprint-based similarity coefficients using data fusion
N Salim et al.
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Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures
JW Raymond et al.
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Further development of reduced graphs for identifying bioactive compounds
EJ Barker et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)
Similarity searching using reduced graphs
VJ Gillet et al.
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The price of innovation: new estimates of drug development costs
JA DiMasi et al.
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Drug discovery using support vector machines. The case studies of drug-likeness, agrochemical-likeness, and enzyme inhibition predictions
VV Zernov et al.
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Random forest: A classification and regression tool for compound classification and QSAR modeling
V Svetnik et al.
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Support vector machines for the estimation of aqueous solubility
P Lind et al.
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Generation and display of activity-weighted chemical hyperstructures
N Brown et al.
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Scaffold searching: Automated identification of similar ring systems for the design of combinatorial libraries
M Bohl et al.
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F Bajorath
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Similarity based SAR (SIBAR) as tool for early ADME profiling
C Klein et al.
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Over 20 years of reaction access systems from MDL: A novel reaction substructure search algorithm
LG Chen et al.
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Performance of similarity measures in 2D fragment-based similarity searching: Comparison of structural descriptors and similarity coefficients
X Chen et al.
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PD Lyne
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YC Martin et al.
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The maximum common substructure as a molecular depiction in a supervised classification context:: Experiments in quantitative structure/biodegradability relationships
B Cuissart et al.
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Median partitioning: A novel method for the selection of representative subsets from large compound pools
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SL Dixon et al.
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Prediction of biological activity for high-throughput screening using binary kernel discrimination
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A bibliometric study on chemical information and computer sciences focusing on literature of JCICS
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L Xue et al.
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DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases
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Detailed analysis of scoring functions for virtual screening
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Novel algorithms for the optimization of molecular diversity of combinatorial libraries
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