VSDMIP: virtual screening data management on an integrated platform. (Q33378588)

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24 December 2019

title

VSDMIP: virtual screening data management on an integrated platform (English)

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24 December 2019

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24 December 2019

Jorge Estrada

2

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24 December 2019

Fernando Herranz

4

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24 December 2019

Javier Sancho

5

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24 December 2019

author name string

Antonio Morreale

3

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24 December 2019

Angel R Ortiz

6

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24 December 2019

publication date

22 October 2008

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:18941902 AND SRC:MED&resulttype=core&format=json

Journal of Computer - Aided Molecular Design

24 December 2019

published in

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24 December 2019

volume

23

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24 December 2019

issue

3

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24 December 2019

page(s)

171-184

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SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

24 December 2019

cites work

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Crossref

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A new implicit solvent model for protein-ligand docking.

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A web-based platform for virtual screening

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Theory and applications of the generalized Born solvation model in macromolecular simulations

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Validation and use of the MM-PBSA approach for drug discovery

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Structure of acetylcholinesterase complexed with E2020 (Aricept): implications for the design of new anti-Alzheimer drugs

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Physics-based scoring of protein-ligand complexes: enrichment of known inhibitors in large-scale virtual screening

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SOMA--workflow for small molecule property calculations on a multiplatform computing grid

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ZINC--a free database of commercially available compounds for virtual screening

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Further development and validation of empirical scoring functions for structure-based binding affinity prediction

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12 December 2020

Virtual screening of chemical libraries

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12 December 2020

Implications of protein flexibility for drug discovery

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12 December 2020

Evaluation of docking functions for protein-ligand docking

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12 December 2020

How many leads from HTS?

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12 December 2020

Gaussian docking functions

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12 December 2020

Considerations in compound database preparation--"hidden" impact on virtual screening results.

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12 December 2020

Enhanced virtual screening by combined use of two docking methods: getting the most on a limited budget

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12 December 2020

Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4

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A critical assessment of docking programs and scoring functions

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12 December 2020

A geometric approach to macromolecule-ligand interactions

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Structure-based discovery of novel non-nucleosidic DNA alkyltransferase inhibitors: virtual screening and in vitro and in vivo activities.

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12 December 2020

The structural basis of estrogen receptor/coactivator recognition and the antagonism of this interaction by tamoxifen

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Electrostatic effects in proteins: comparison of dielectric and charge models

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12 December 2020

Virtual screening with flexible docking and COMBINE-based models. Application to a series of factor Xa inhibitors

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Gaussian mapping of chemical fragments in ligand binding sites

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12 December 2020

Classical electrostatics in biology and chemistry

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12 December 2020

Identification of novel purine and pyrimidine cyclin-dependent kinase inhibitors with distinct molecular interactions and tumor cell growth inhibition profiles

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12 December 2020

Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations

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12 December 2020

Influenza B virus neuraminidase can synthesize its own inhibitor

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12 December 2020

Prediction of protein-ligand interactions. Docking and scoring: successes and gaps

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12 December 2020

The structure of mitogen-activated protein kinase p38 at 2.1-A resolution

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12 December 2020

A graph-theory algorithm for rapid protein side-chain prediction

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12 December 2020

A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance

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Crystal structures of human factor Xa complexed with potent inhibitors

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12 December 2020

H : a server for estimating pKas and adding missing hydrogens to macromolecules

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12 December 2020

BDT: an easy-to-use front-end application for automation of massive docking tasks and complex docking strategies with AutoDock

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12 December 2020

Docking and scoring in virtual screening for drug discovery: methods and applications

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12 December 2020

Free energy calculations and ligand binding

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12 December 2020

Modeller: generation and refinement of homology-based protein structure models

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12 December 2020

How many leads from HTS? - Comment

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12 December 2020

MOPAC: a semiempirical molecular orbital program

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12 December 2020

Fast structure-based virtual ligand screening combining FRED, DOCK, and Surflex

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12 December 2020

Protein structures in virtual screening: a case study with CDK2.

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12 December 2020

Improving structure-based virtual screening by multivariate analysis of scoring data

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12 December 2020

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

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Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models

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12 December 2020

Cheminformatics analysis and learning in a data pipelining environment

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DOVIS: an implementation for high-throughput virtual screening using AutoDock

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12 December 2020

The sensitivity of the results of molecular docking to induced fit effects: application to thrombin, thermolysin and neuraminidase

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12 December 2020

Consensus scoring criteria for improving enrichment in virtual screening

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12 December 2020

Screening for drug discovery: The leading question

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12 December 2020

Protein flexibility in ligand docking and virtual screening to protein kinases.

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12 December 2020

Use of 1H NMR Spectroscopy and Computer Simulations To Analyze Histidine pKa Changes in a Protein Tyrosine Phosphatase: Experimental and Theoretical Determination of Electrostatic Properties in a Small Protein

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12 December 2020

The development of monocyclic pyrazolone based cytokine synthesis inhibitors

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12 December 2020

Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: applications to the molecular systems and geometric objects

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12 December 2020

Molecular dynamics: survey of methods for simulating the activity of proteins

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12 December 2020

10.1007/S10822-008-9249-9

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:18941902 AND SRC:MED&resulttype=core&format=json

journals/jcamd/Gil-RedondoEMHSO09

24 December 2019

DBLP publication ID

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DBLP Dataset 2021-01-02

release_ivv4ghlbtveplcve7ltq4gmfme

28 January 2021

Fatcat ID

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Fatcat

https://api.fatcat.wiki/v0/release/ivv4ghlbtveplcve7ltq4gmfme

24 November 2022

mapped directly with Wikidata item

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