Found: 12
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On the ability of machine learning methods to discover novel scaffolds.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05359-6
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- Publication type:
- Article
Structure-guided selection of specificity determining positions in the human Kinome.
- Published in:
- BMC Genomics, 2016, v. 17, p. 327, doi. 10.1186/s12864-016-2790-3
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- Publication type:
- Article
Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening.
- Published in:
- 2012
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- Publication type:
- Abstract
Are the physicochemical properties of antibacterial compounds really different from other drugs?
- Published in:
- Journal of Cheminformatics, 2016, v. 8, n. 1, p. 1, doi. 10.1186/s13321-016-0143-5
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- Publication type:
- Article
Combinatorial Clustering of Residue Position Subsets Predicts Inhibitor Affinity across the Human Kinome.
- Published in:
- PLoS Computational Biology, 2013, v. 9, n. 6, p. 1, doi. 10.1371/journal.pcbi.1003087
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- Publication type:
- Article
Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension.
- Published in:
- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 8, p. 785, doi. 10.1007/s10822-011-9463-8
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- Publication type:
- Article
ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics.
- Published in:
- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 9, p. 789, doi. 10.1007/s10822-010-9374-0
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- Publication type:
- Article
Shape-based similarity searching in chemical databases.
- Published in:
- WIREs: Computational Molecular Science, 2013, v. 3, n. 3, p. 226, doi. 10.1002/wcms.1128
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- Publication type:
- Article
Comparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology.
- Published in:
- 2013
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- Publication type:
- journal article
Comparison of ultra-fast 2 D and 3 D ligand and target descriptors for side effect prediction and network analysis in polypharmacology.
- Published in:
- British Journal of Pharmacology, 2013, v. 170, n. 3, p. 557, doi. 10.1111/bph.12294
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- Publication type:
- Article
A randomized kinematics-based approach to pharmacophore-constrained conformational search and database screening.
- Published in:
- Journal of Computational Chemistry, 2000, v. 21, n. 9, p. 731, doi. 10.1002/(SICI)1096-987X(20000715)21:9<731::AID-JCC3>3.0.CO;2-R
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- Publication type:
- Article
Exploration of Piperidinols as Potential Antitubercular Agents.
- Published in:
- Molecules, 2014, v. 19, n. 10, p. 16274, doi. 10.3390/molecules191016274
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- Publication type:
- Article