Related references
Note: Only part of the references are listed.A unified statistical model to support local sequence order independent similarity searching for ligand-binding sites and its application to genome-based drug discovery
Lei Xie et al.
BIOINFORMATICS (2009)
Drug Discovery Using Chemical Systems Biology: Identification of the Protein-Ligand Binding Network To Explain the Side Effects of CETP Inhibitors
Li Xie et al.
PLOS COMPUTATIONAL BIOLOGY (2009)
Inhibitors of Fabl, an enzyme drug target in the bacterial fatty acid biosynthesis pathway
Hao Lu et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
An improved relaxed complex scheme for receptor flexibility in computer-aided drug design
Rommie E. Amaro et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2008)
Network pharmacology: the next paradigm in drug discovery
Andrew L. Hopkins
NATURE CHEMICAL BIOLOGY (2008)
Discovery of drug-like inhibitors of an essential RNA-editing ligase in Trypanosoma brucei
Rommie E. Amaro et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)
Detecting evolutionary relationships across existing fold space, using sequence order-independent profile-profile alignments
Lei Xie et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)
Compound cytotoxicity profiling using quantitative high-throughput screening
Menghang Xia et al.
ENVIRONMENTAL HEALTH PERSPECTIVES (2008)
In silico elucidation of the molecular mechanism defining the adverse effect of selective estrogen receptor modulators
Lei Xie et al.
PLOS COMPUTATIONAL BIOLOGY (2007)
Inhibition of the Mycobacterium tuberculosis enoyl acyl carrier protein reductase InhA by arylamides
Xin Hea et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2007)
eHiTS: A new fast, exhaustive flexible ligand docking system
Zsolt Zsoldos et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2007)
Surflex-Dock 2.1: Robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search
Ajay N. Jain
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2007)
Mechanism of thioamide drug action against tuberculosis and leprosy
Feng Wang et al.
JOURNAL OF EXPERIMENTAL MEDICINE (2007)
A robust and efficient algorithm for the shape description of protein structures and its application in predicting ligand binding sites
Lei Xie et al.
BMC BIOINFORMATICS (2007)
Multi-target therapeutics: when the whole is greater than the sum of the parts
Grant R. Zimmermann et al.
DRUG DISCOVERY TODAY (2007)
Enoyl reductases as targets for the development of anti-tubercular and anti-malarial agents
J. S. Oliveira et al.
CURRENT DRUG TARGETS (2007)
Innovative lead discovery strategies for tropical diseases
Solomon Nwaka et al.
NATURE REVIEWS DRUG DISCOVERY (2006)
Pyrrolidine carboxamides as a novel class of inhibitors of enoyl acyl carrier protein reductase from Mycobacterium tuberculosis
Xin He et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
Global mapping of pharmacological space
Gaia V. Paolini et al.
NATURE BIOTECHNOLOGY (2006)
Selective optimization of side activities: the SOSA approach
CG Wermuth
DRUG DISCOVERY TODAY (2006)
DrugBank: a comprehensive resource for in silico drug discovery and exploration
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2006)
High affinity InhA inhibitors with activity against drug-resistant strains of Mycobacterium tuberculosis
Todd J. Sullivan et al.
ACS CHEMICAL BIOLOGY (2006)
Finding new tricks for old drugs: An efficient route for public-sector drug discovery
KA O'Connor et al.
NATURE REVIEWS DRUG DISCOVERY (2005)
Pathway to synthesis and processing of mycolic acids in Mycobacterium tuberculosis
K Takayama et al.
CLINICAL MICROBIOLOGY REVIEWS (2005)
Tolcapone - A review of its use in the management of Parkinson's disease
GM Keating et al.
CNS DRUGS (2005)
ZINC - A free database of commercially available compounds for virtual screening
JJ Irwin et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
Selective optimization of side activities: Another way for drug discovery
CG Wermuth
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Differences in toxicity of the catechol-O-methyl transferase inhibitors, tolcapone and entacapone to cultured human neuroblastoma cells
LVP Korlipara et al.
NEUROPHARMACOLOGY (2004)
Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: New pharmacological opportunities due to related binding site recognition
A Weber et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
The isoniazid-NAD adduct is a slow, tight-binding inhibitor of InhA, the Mycobacterium tuberculosis enoyl reductase:: Adduct affinity and drug resistance
R Rawat et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2003)
Signature gene expression profiles discriminate between isoniazid-, thiolactomycin-, and triclosan-treated Mycobacterium tuberculosis
JC Betts et al.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2003)
Targeting tuberculosis and malaria through inhibition of enoyl reductase
MR Kuo et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2003)
Indole naphthyridinones as inhibitors of bacterial enoyl-ACP reductases FabI and FabK
MA Seefeld et al.
JOURNAL OF MEDICINAL CHEMISTRY (2003)
Association of mycothiol with protection of Mycobacterium tuberculosis from toxic oxidants and antibiotics
NA Buchmeier et al.
MOLECULAR MICROBIOLOGY (2003)
A structure-activity relationship study of catechol-O-methyltransferase inhibitors combining molecular docking and 3D QSAR methods
AJ Tervo et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2003)
Tolcapone-related liver dysfunction - Implications for use in Parkinson's disease therapy
N Borges
DRUG SAFETY (2003)
Discovery of aminopyridine-based inhibitors of bacterial enoyl-ACP reductase (FabI)
WH Miller et al.
JOURNAL OF MEDICINAL CHEMISTRY (2002)
The Protein Data Bank
HM Berman et al.
NUCLEIC ACIDS RESEARCH (2000)