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。Cheminformatics approaches to analyze diversity in compound screening libraries
Lakshmi B. Akella et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2010)
Drugging challenging targets using fragment-based approaches
Anthony G. Coyne et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2010)
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
Hanna Geppert et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
A Searchable Map of PubChem
Ruud van Deursen et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Identification of Selective Norbornane-Type Aspartate Analogue Inhibitors of the Glutamate Transporter 1 (GLT-1) from the Chemical Universe Generated Database (GDB)
Erika Luethi et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
Molecular Shape and Medicinal Chemistry: A Perspective
Anthony Nicholls et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
Chemical space as a source for new drugs
Jean-Louis Reymond et al.
MEDCHEMCOMM (2010)
Design of a High Fragment Efficiency Library by Molecular Graph Theory
Jennifer Venhorst et al.
ACS MEDICINAL CHEMISTRY LETTERS (2010)
Exploring α7-Nicotinic Receptor Ligand Diversity by Scaffold Enumeration from the Chemical Universe Database GDB
Noemi Garcia-Delgado et al.
ACS MEDICINAL CHEMISTRY LETTERS (2010)
3-(Aminomethyl)piperazine-2,5-dione as a novel NMDA glycine site inhibitor from the chemical universe database GDB
Kong Thong Nguyen et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2009)
Classification of Organic Molecules by Molecular Quantum Numbers
Kong T. Nguyen et al.
CHEMMEDCHEM (2009)
Docking and chemoinformatic screens for new ligands and targets
Peter Kolb et al.
CURRENT OPINION IN BIOTECHNOLOGY (2009)
Recent progress in fragment-based lead discovery
Michele N. Schulz et al.
CURRENT OPINION IN PHARMACOLOGY (2009)
Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection
Aysha Al Khalifa et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
Lorenz C. Blum et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
PubChem: a public information system for analyzing bioactivities of small molecules
Yanli Wang et al.
NUCLEIC ACIDS RESEARCH (2009)
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
Peter Ertl et al.
JOURNAL OF CHEMINFORMATICS (2009)
Discovery of NMDA Glycine Site Inhibitors from the Chemical Universe Database GDB
Kong Thong Nguyen et al.
CHEMMEDCHEM (2008)
Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: Assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery
Tobias Fink et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
Comparison of shape-matching and docking as virtual screening tools
Paul C. D. Hawkins et al.
JOURNAL OF MEDICINAL CHEMISTRY (2007)
A decade of fragment-based drug design: strategic advances and lessons learned
Philip J. Hajduk et al.
NATURE REVIEWS DRUG DISCOVERY (2007)
Similarity-based virtual screening using 2D fingerprints
Peter Willett
DRUG DISCOVERY TODAY (2006)
Benchmarking sets for molecular docking
Niu Huang et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
Fragment-based lead discovery: leads by design
RAE Carr et al.
DRUG DISCOVERY TODAY (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)
ZINC - A free database of commercially available compounds for virtual screening
JJ Irwin et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
Virtual exploration of the small-molecule chemical universe below 160 daltons
T Fink et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
Fragment-based lead discovery
DC Rees et al.
NATURE REVIEWS DRUG DISCOVERY (2004)
Recent developments in automated structure elucidation of natural products
C Steinbeck
NATURAL PRODUCT REPORTS (2004)