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Comparative Protein Structure Modeling and its Applications to Drug Discovery
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scholarly article
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title
Comparative Protein Structure Modeling and its Applications to Drug Discovery
(English)
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main subject
protein structure
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drug discovery
1 reference
based on heuristic
inferred from title
author name string
Matthew Jacobson
series ordinal
1
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Andrej Sali
series ordinal
2
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publication date
2004
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published in
Annual Reports in Medicinal Chemistry
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page(s)
259-276
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cites work
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100,000 protein structures for the biologist
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Comparative protein structure modeling by iterative alignment, model building and model assessment
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A possible three-dimensional structure of bovine α-lactalbumin based on that of hen's egg-white lysozyme
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Comparative model-building of the mammalian serine proteases
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A new method for building protein conformations from sequence alignments with homologues of known structure
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Comparative protein modelling by satisfaction of spatial restraints
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Generalized comparative modeling (GENECOMP): a combination of sequence comparison, threading, and lattice modeling for protein structure prediction and refinement.
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Chameleon sequences in the PDB
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Modeling of loops in protein structures
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Canonical structures for the hypervariable regions of immunoglobulins
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Prediction of the folding of short polypeptide segments by uniform conformational sampling
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Predicting antibody hypervariable loop conformation. I. Ensembles of random conformations for ringlike structures
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PDB-based protein loop prediction: parameters for selection and methods for optimization.
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CODA: a combined algorithm for predicting the structurally variable regions of protein models.
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Conformation of β-hairpins in protein structures
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Conformations of immunoglobulin hypervariable regions
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Taxonomy and conformational analysis of loops in proteins.
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An automated classification of the structure of protein loops.
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Predicting the conformational class of short and medium size loops connecting regular secondary structures: application to comparative modelling.
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Comparison of systematic search and database methods for constructing segments of protein structure
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Similarities between protein 3-D structures
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Conformational sampling using high-temperature molecular dynamics
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Structure-based inhibitor design by using protein models for the development of antiparasitic agents
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The predicted structure of immunoglobulin D1.3 and its comparison with the crystal structure
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Role of hydrophobicity in the binding of coenzymes. Appendix. Translational and rotational contribution to the free energy of dissociation
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Tertiary templates for proteins. Use of packing criteria in the enumeration of allowed sequences for different structural classes
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A graph-theory algorithm for rapid protein side-chain prediction
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Fast and simple Monte Carlo algorithm for side chain optimization in proteins: application to model building by homology
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Prediction of loop geometries using a generalized born model of solvation effects
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based on heuristic
inferred from DOI database lookup
Homology modeling using simulated annealing of restrained molecular dynamics and conformational search calculations with CONGEN: application in predicting the three-dimensional structure of murine homeodomain Msx-1.
1 reference
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Crossref
reference URL
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7 January 2021
based on heuristic
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Completion and refinement of 3-D homology models with restricted molecular dynamics: application to targets 47, 58, and 111 in the CASP modeling competition and posterior analysis
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Large-scale protein structure modeling of the Saccharomyces cerevisiae genome
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Reliability of assessment of protein structure prediction methods.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Assigning folds to the proteins encoded by the genome of Mycoplasma genitalium
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Protein modelling for all
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Tools for comparative protein structure modeling and analysis
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
DBAli: a database of protein structure alignments.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
ModLoop: automated modeling of loops in protein structures
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Structure-based assessment of missense mutations in human BRCA1: implications for breast and ovarian cancer predisposition.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Anti-HIV-1 activity of 3-deaza-adenosine analogs. Inhibition of S-adenosylhomocysteine hydrolase and nucleotide congeners
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
mRNA cap-1 methyltransferase in the SARS genome.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Docking ligands onto binding site representations derived from proteins built by homology modelling.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Ligand-supported Homology Modelling of Protein Binding-sites using Knowledge-based Potentials
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Ligand-supported homology modeling of g-protein-coupled receptor sites: models sufficient for successful virtual screening
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Structure-based design of parasitic protease inhibitors
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Leishmania major: molecular modeling of cysteine proteases and prediction of new nonpeptide inhibitors
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Cysteine proteinases from distinct cellular compartments are recruited to phagocytic vesicles by Entamoeba histolytica
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Structure-based approach for the discovery of bis-benzamidines as novel inhibitors of matriptase
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Discovery of small-molecule inhibitors of Bcl-2 through structure-based computer screening
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
In silico discovery of novel retinoic acid receptor agonist structures
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Novel inhibitors of Trypanosoma cruzi dihydrofolate reductase.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
WHAT IF: a molecular modeling and drug design program
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Kinases, Homology Models, and High Throughput Docking
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
High throughput docking for library design and library prioritization
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Performance of 3D-database molecular docking studies into homology models
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Progress toward virtual screening for drug side effects.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Protein-based virtual screening of chemical databases. II. Are homology models of G-Protein Coupled Receptors suitable targets?
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Structure-based identification of binding sites, native ligands and potential inhibitors for G-protein coupled receptors.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Prediction of structure and function of G protein-coupled receptors
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Modeling the 3D structure of GPCRs from sequence
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Probing the structure of falcipain-3, a cysteine protease from Plasmodium falciparum: comparative protein modeling and docking studies
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Design of novel N-(2,4-dioxo-1,2,3,4-tetrahydro-thieno[3,2-d]pyrimidin-7-yl)-guanidines as thymidine phosphorylase inhibitors, and flexible docking to a homology model
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Homology modelling and docking studies on Varicella Zoster Virus Thymidine kinase
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Homology modeling using multiple molecular dynamics simulations and docking studies of the human androgen receptor ligand binding domain bound to testosterone and nonsteroidal ligands.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Design of selective and soluble inhibitors of tumor necrosis factor-alpha converting enzyme (TACE).
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Molecular modeling of wild-type and antifolate resistant mutant Plasmodium falciparum DHFR.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Discovery of a potent and selective protein kinase CK2 inhibitor by high-throughput docking
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
A novel approach for the development of selective Cdk4 inhibitors: library design based on locations of Cdk4 specific amino acid residues
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS0065-7743%2804%2939020-2
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Identifiers
DOI
10.1016/S0065-7743(04)39020-2
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