Literature DB >> 20088575

Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluation.

Hanna Geppert1, Martin Vogt, Jürgen Bajorath.   

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Year:  2010        PMID： 20088575     DOI： 10.1021/ci900419k

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN： 1549-9596            Impact factor:   4.956


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  72 in total

Review 1.  Exploring chemical space for drug discovery using the chemical universe database.

Authors:  Jean-Louis Reymond; Mahendra Awale
Journal:  ACS Chem Neurosci       Date:  2012-04-25       Impact factor: 4.418

2.  Pocket detection and interaction-weighted ligand-similarity search yields novel high-affinity binders for Myocilin-OLF, a protein implicated in glaucoma.

Authors:  Bharath Srinivasan; Sam Tonddast-Navaei; Jeffrey Skolnick
Journal:  Bioorg Med Chem Lett       Date:  2017-07-12       Impact factor: 2.823

3.  Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling.

Authors:  Daniel Cappel; Steven L Dixon; Woody Sherman; Jianxin Duan
Journal:  J Comput Aided Mol Des       Date:  2014-11-19       Impact factor: 3.686

4.  Introducing the 'active search' method for iterative virtual screening.

Authors:  Roman Garnett; Thomas Gärtner; Martin Vogt; Jürgen Bajorath
Journal:  J Comput Aided Mol Des       Date:  2015-02-01       Impact factor: 3.686

5.  Evaluation of different virtual screening strategies on the basis of compound sets with characteristic core distributions and dissimilarity relationships.

Authors:  Tomoyuki Miyao; Swarit Jasial; Jürgen Bajorath; Kimito Funatsu
Journal:  J Comput Aided Mol Des       Date:  2019-08-21       Impact factor: 3.686

6.  Exploring ensembles of bioactive or virtual analogs of X-ray ligands for shape similarity searching.

Authors:  Tomoyuki Miyao; Jürgen Bajorath
Journal:  J Comput Aided Mol Des       Date:  2018-07-02       Impact factor: 3.686

7.  Systematic assessment of scaffold distances in ChEMBL: prioritization of compound data sets for scaffold hopping analysis in virtual screening.

Authors:  Ruifang Li; Jürgen Bajorath
Journal:  J Comput Aided Mol Des       Date:  2012-09-13       Impact factor: 3.686

8.  Successful Identification of Cardiac Troponin Calcium Sensitizers Using a Combination of Virtual Screening and ROC Analysis of Known Troponin C Binders.

Authors:  Melanie L Aprahamian; Svetlana B Tikunova; Morgan V Price; Andres F Cuesta; Jonathan P Davis; Steffen Lindert
Journal:  J Chem Inf Model       Date:  2017-11-16       Impact factor: 4.956

Review 9.  A review of mathematical representations of biomolecular data.

Authors:  Duc Duy Nguyen; Zixuan Cang; Guo-Wei Wei
Journal:  Phys Chem Chem Phys       Date:  2020-02-26       Impact factor: 3.676

10.  Molpher: a software framework for systematic chemical space exploration.

Authors:  David Hoksza; Petr Skoda; Milan Voršilák; Daniel Svozil
Journal:  J Cheminform       Date:  2014-03-21       Impact factor: 5.514
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