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Academic Journal

Using the multi-objective optimization replica exchange Monte Carlo enhanced sampling method for protein-small molecule docking.

  • Authors : Wang H; School of Computer Science and Technology, Soochow University, 1 Shizi Street, Suzhou, 215006, People's Republic of China. .; Liu H

Subjects: Algorithms* ; Monte Carlo Method*; Proteins/Proteins/Proteins/*metabolism

  • Source: BMC bioinformatics [BMC Bioinformatics] 2017 Jul 10; Vol. 18 (1), pp. 327. Date of Electronic Publication: 2017 Jul Publisher: BioMed Central Country of Publication: England NLM ID: 100965194 Publication Model: Electronic Cited Medium: Internet ISSN: 1471-2105

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Academic Journal

A gene-signature progression approach to identifying candidate small-molecule cancer therapeutics with connectivity mapping.

  • Authors : Wen Q; Centre for Cancer Research and Cell Biology (CCRCB), Queen's University Belfast, Belfast, UK.; Kim CS

Subjects: Antineoplastic Agents/Antineoplastic Agents/Antineoplastic Agents/*therapeutic use ; Breast Neoplasms/Breast Neoplasms/Breast Neoplasms/*drug therapy ; Breast Neoplasms/Breast Neoplasms/Breast Neoplasms/*genetics

  • Source: BMC bioinformatics [BMC Bioinformatics] 2016 May 11; Vol. 17 (1), pp. 211. Date of Electronic Publication: 2016 May Publisher: BioMed Central Country of Publication: England NLM ID: 100965194 Publication Model: Electronic Cited Medium: Internet ISSN: 1471-2105

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Academic Journal

Mapping small molecule binding data to structural domains.

  • Authors : Kruger FA; European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, UK.; Rostom R

Subjects: Computational Biology/Computational Biology/Computational Biology/*methods ; Drug Discovery/Drug Discovery/Drug Discovery/*methods ; Proteins/Proteins/Proteins/*metabolism

  • Source: BMC bioinformatics [BMC Bioinformatics] 2012; Vol. 13 Suppl 17, pp. S11. Date of Electronic Publication: 2012 Dec 13.Publisher: BioMed Central Country of Publication: England NLM ID: 100965194 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

HiTSEE KNIME: a visualization tool for hit selection and analysis in high-throughput screening experiments for the KNIME platform.

  • Authors : Strobelt H; Department of Computer Science, Konstanz University, Universitätsstrasse 10, Konstanz, Germany. ; Bertini E

Subjects: High-Throughput Screening Assays* ; Small Molecule Libraries* ; Software*

  • Source: BMC bioinformatics [BMC Bioinformatics] 2012; Vol. 13 Suppl 8, pp. S4. Date of Electronic Publication: 2012 May 18.Publisher: BioMed Central Country of Publication: England NLM ID: 100965194 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Computational prediction of plasma protein binding of cyclic peptides from small molecule experimental data using sparse modeling techniques.

  • Authors : Tajimi T; Department of Computer Science, School of Computing, Tokyo Institute of Technology, 2-12-1 W8-76 Ookayama, Meguro-ku, Tokyo, 152-8550, Japan.; Wakui N

Subjects: Computer Simulation* ; Machine Learning* ; Models, Theoretical*

  • Source: BMC bioinformatics [BMC Bioinformatics] 2018 Dec 31; Vol. 19 (Suppl 19), pp. 527. Date of Electronic Publication: 2018Publisher: BioMed Central Country of Publication: England NLM ID: 100965194 Publication Model: Electronic Cited Medium: Internet ISSN: 1471-2105

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Academic Journal

SPIDR: small-molecule peptide-influenced drug repurposing.

  • Authors : King MD; Department of Chemistry and Biochemistry, Boise State University, Boise, USA.; Long T

Subjects: Drug Repositioning* ; Software*; Peptides/Peptides/Peptides/*pharmacology

  • Source: BMC bioinformatics [BMC Bioinformatics] 2018 Apr 16; Vol. 19 (1), pp. 138. Date of Electronic Publication: 2018 Apr Publisher: BioMed Central Country of Publication: England NLM ID: 100965194 Publication Model: Electronic Cited Medium: Internet ISSN: 1471-2105

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Academic Journal

BiNChE: a web tool and library for chemical enrichment analysis based on the ChEBI ontology.

  • Authors : Moreno P; Cheminformatics and Metabolism, European Molecular Biology Laboratory - European Bioinformatics Institute, Cambridge, UK. .; Beisken S

Subjects: Biological Ontologies* ; Databases, Chemical* ; Software*

  • Source: BMC bioinformatics [BMC Bioinformatics] 2015 Feb 21; Vol. 16, pp. 56. Date of Electronic Publication: 2015 Feb 21.Publisher: BioMed Central Country of Publication: England NLM ID: 100965194 Publication Model: Electronic Cited Medium: Internet ISSN: 1471-2105

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Academic Journal

A molecular structure matching approach to efficient identification of endogenous mammalian biochemical structures.

Subjects: Databases, Factual* ; Software*; Metabolomics/Metabolomics/Metabolomics/*methods

  • Source: BMC bioinformatics [BMC Bioinformatics] 2015; Vol. 16 Suppl 5, pp. S11. Date of Electronic Publication: 2015 Mar 18.Publisher: BioMed Central Country of Publication: England NLM ID: 100965194 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Natural product-likeness score revisited: an open-source, open-data implementation.

  • Authors : Jayaseelan KV; Chemoinformatics and Metabolism, European Bioinformatics Institute (EBI), UK. ; Moreno P

Subjects: Drug Design* ; Software*; Biological Products/Biological Products/Biological Products/*chemistry

  • Source: BMC bioinformatics [BMC Bioinformatics] 2012 May 20; Vol. 13, pp. 106. Date of Electronic Publication: 2012 May 20.Publisher: BioMed Central Country of Publication: England NLM ID: 100965194 Publication Model: Electronic Cited Medium: Internet ISSN: 1471-2105

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Academic Journal

ChemEx: information extraction system for chemical data curation.

  • Authors : Tharatipyakul A; Information Systems Laboratory, National Center for Genetic Engineering and Biotechnology (BIOTEC), 113 Thailand Science Park, Phaholyothin Road, Klong 1, Klong Luang, Pathumthani, Thailand.; Numnark S

Subjects: Software*; Data Mining/Data Mining/Data Mining/*methods ; Small Molecule Libraries/Small Molecule Libraries/Small Molecule Libraries/*chemistry

  • Source: BMC bioinformatics [BMC Bioinformatics] 2012; Vol. 13 Suppl 17, pp. S9. Date of Electronic Publication: 2012 Dec 13.Publisher: BioMed Central Country of Publication: England NLM ID: 100965194 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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  • 1-10 of  44 results for ""Small Molecule Libraries""