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English
Molecular modeling
scientific article published on 01 October 1997
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instance of
scholarly article
1 reference
stated in
Europe PubMed Central
PubMed publication ID
9667875
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:9667875%20AND%20SRC:MED&resulttype=core&format=json
retrieved
13 November 2019
review article
1 reference
stated in
Europe PubMed Central
title
Molecular modeling
(English)
1 reference
stated in
Europe PubMed Central
PubMed publication ID
9667875
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:9667875%20AND%20SRC:MED&resulttype=core&format=json
retrieved
13 November 2019
author name string
H B Broughton
series ordinal
1
1 reference
stated in
Europe PubMed Central
PubMed publication ID
9667875
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:9667875%20AND%20SRC:MED&resulttype=core&format=json
retrieved
13 November 2019
publication date
1 October 1997
1 reference
stated in
Europe PubMed Central
PubMed publication ID
9667875
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:9667875%20AND%20SRC:MED&resulttype=core&format=json
retrieved
13 November 2019
published in
Current Opinion in Chemical Biology
1 reference
stated in
Europe PubMed Central
PubMed publication ID
9667875
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:9667875%20AND%20SRC:MED&resulttype=core&format=json
retrieved
13 November 2019
volume
1
1 reference
stated in
Europe PubMed Central
PubMed publication ID
9667875
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:9667875%20AND%20SRC:MED&resulttype=core&format=json
retrieved
13 November 2019
issue
3
1 reference
stated in
Europe PubMed Central
PubMed publication ID
9667875
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:9667875%20AND%20SRC:MED&resulttype=core&format=json
retrieved
13 November 2019
page(s)
392-398
1 reference
stated in
Europe PubMed Central
PubMed publication ID
9667875
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:9667875%20AND%20SRC:MED&resulttype=core&format=json
retrieved
13 November 2019
cites work
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
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7 January 2021
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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
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Crossref
reference URL
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7 January 2021
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Glycobiology: Toward Understanding the Function of Sugars
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7 January 2021
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Molecular dynamics: deciphering the data
1 reference
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Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
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7 January 2021
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A Universal Organic Solvation Model
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reference URL
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7 January 2021
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Calculation of solvation and binding free energy differences between VX-478 and its analogs by free energy perturbation and AMSOL methods
1 reference
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Crossref
reference URL
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7 January 2021
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Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and coulomb potentials
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7 January 2021
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Solution of the conformation and alignment tensors for the binding of trimethoprim and its analogs to dihydrofolate reductase: 3D-quantitative structure-activity relationship study using molecular shape analysis, 3-way partial least-squares regressi
1 reference
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Crossref
reference URL
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7 January 2021
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Similarity searching in files of three-dimensional chemical structures: representation and searching of molecular electrostatic potentials using field-graphs.
1 reference
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Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
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7 January 2021
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Molecular diversity in chemical databases: comparison of medicinal chemistry knowledge bases and databases of commercially available compounds.
1 reference
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Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
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7 January 2021
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Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors
1 reference
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Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
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7 January 2021
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inferred from DOI database lookup
Bioisosterism as a molecular diversity descriptor: steric fields of single "topomeric" conformers.
1 reference
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Crossref
reference URL
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7 January 2021
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Deconvolution of combinatorial libraries for Drug discovery: theoretical comparison of pooling strategies
1 reference
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Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
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7 January 2021
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inferred from DOI database lookup
Deconvolution of combinatorial libraries for drug discovery: experimental comparison of pooling strategies
1 reference
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Crossref
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7 January 2021
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PRO_SELECT: combining structure-based drug design and combinatorial chemistry for rapid lead discovery. 1. Technology
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7 January 2021
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Unraveling principles of lead discovery: from unfrustrated energy landscapes to novel molecular anchors.
1 reference
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Crossref
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7 January 2021
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Gathering them in to the fold
1 reference
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Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
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7 January 2021
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inferred from DOI database lookup
Tautomerism and Protonation of Guanine and Cytosine. Implications in the Formation of Hydrogen-Bonded Complexes
1 reference
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Crossref
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7 January 2021
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Ability of empirical potentials (AMBER, CHARMM, CVFF, OPLS, Poltev) and semi-empirical quantum chemical methods (AM1, MNDO/M, PM3) to describe H-bonding in DNA base pairs; comparison with ab initio results
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
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7 January 2021
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Observation of the A-DNA to B-DNA transition during unrestrained molecular dynamics in aqueous solution
1 reference
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Crossref
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7 January 2021
based on heuristic
inferred from DOI database lookup
Experimentally observed conformation-dependent geometry and hidden strain in proteins
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Conformational analysis and clustering of short and medium size loops connecting regular secondary structures: a database for modeling and prediction
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
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7 January 2021
based on heuristic
inferred from DOI database lookup
Modeling of polypeptide chains as C alpha chains, C alpha chains with C beta, and C alpha chains with ellipsoidal lateral chains.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
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7 January 2021
based on heuristic
inferred from DOI database lookup
A surface of minimum area metric for the structural comparison of proteins
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Factors affecting the ability of energy functions to discriminate correct from incorrect folds
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Teams tackle protein prediction
1 reference
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Crossref
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https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Prediction of the stability of protein mutants based on structural environment-dependent amino acid substitution and propensity tables
1 reference
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Crossref
reference URL
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7 January 2021
based on heuristic
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Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches
1 reference
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Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
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7 January 2021
based on heuristic
inferred from DOI database lookup
Three-dimensional hydrogen-bond geometry and probability information from a crystal survey
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Automatic identification and representation of protein binding sites for molecular docking
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Scoring noncovalent protein-ligand interactions: a continuous differentiable function tuned to compute binding affinities
1 reference
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Crossref
reference URL
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7 January 2021
based on heuristic
inferred from DOI database lookup
Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
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7 January 2021
based on heuristic
inferred from DOI database lookup
The simulated binding of (+/-)-2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]meth yl] -1H-inden-1-one hydrochloride (E2020) and related inhibitors to free and acylated acetylcholinesterases and corresponding structure-activity analyse
1 reference
stated in
Crossref
reference URL
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retrieved
7 January 2021
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A refined model of the thyrotropin-releasing hormone (TRH) receptor binding pocket. Experimental analysis and energy minimization of the complex between TRH and TRH receptor.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
retrieved
7 January 2021
based on heuristic
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A refined model of the thyrotropin-releasing hormone (TRH) receptor binding pocket. Novel mixed mode Monte Carlo/stochastic dynamics simulations of the complex between TRH and TRH receptor
1 reference
stated in
Crossref
reference URL
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7 January 2021
based on heuristic
inferred from DOI database lookup
Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
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7 January 2021
based on heuristic
inferred from DOI database lookup
Orientational sampling and rigid-body minimization in molecular docking revisited: on-the-fly optimization and degeneracy removal
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
retrieved
7 January 2021
based on heuristic
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A fast flexible docking method using an incremental construction algorithm.
1 reference
stated in
Crossref
reference URL
https://api.crossref.org/works/10.1016%2FS1367-5931%2897%2980079-8
retrieved
7 January 2021
based on heuristic
inferred from DOI database lookup
Identifiers
DOI
10.1016/S1367-5931(97)80079-8
1 reference
stated in
Europe PubMed Central
PubMed publication ID
9667875
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:9667875%20AND%20SRC:MED&resulttype=core&format=json
retrieved
13 November 2019
PubMed publication ID
9667875
1 reference
stated in
Europe PubMed Central
PubMed publication ID
9667875
reference URL
https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:9667875%20AND%20SRC:MED&resulttype=core&format=json
retrieved
13 November 2019
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