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Understanding the genetics of viral drug resistance by integrating clinical data and mining of the scientific literature.
- Published in:
- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-17746-3
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- Article
Discovery and pharmacophoric characterization of chemokine network inhibitors using phage-display, saturation mutagenesis and computational modelling.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-41488-z
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- Article
The prospects of quantum computing in computational molecular biology.
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- WIREs: Computational Molecular Science, 2021, v. 11, n. 1, p. 1, doi. 10.1002/wcms.1481
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- Article
Rapid and Accurate Prediction and Scoring of Water Molecules in Protein Binding Sites.
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- PLoS ONE, 2012, v. 7, n. 3, p. 1, doi. 10.1371/journal.pone.0032036
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- Publication type:
- Article
Model of the αLβ2 integrin I-domain/ICAM-1 DI interface suggests that subtle changes in loop orientation determine ligand specificity.
- Published in:
- Proteins, 2002, v. 48, n. 2, p. 151, doi. 10.1002/prot.10134
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- Article
Evolutionary analysis of HIV-1 protease inhibitors: Methods for design of inhibitors that evade resistance.
- Published in:
- Proteins, 2002, v. 48, n. 1, p. 63, doi. 10.1002/prot.10130
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- Publication type:
- Article
Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock.
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- Proteins, 2002, v. 46, n. 1, p. 34, doi. 10.1002/prot.10028
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- Publication type:
- Article
Structural studies of FIV and HIV-1 proteases complexed with an efficient inhibitor of FIV protease.
- Published in:
- Proteins, 2000, v. 38, n. 1, p. 29, doi. 10.1002/(SICI)1097-0134(20000101)38:1<29::AID-PROT4>3.0.CO;2-N
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- Article
Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening.
- Published in:
- 2012
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- Publication type:
- Abstract
Bayesian optimization for conformer generation.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0354-7
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- Publication type:
- Article
Automated docking of flexible ligands: Applications of autodock.
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- Journal of Molecular Recognition, 1996, v. 9, n. 1, p. 1, doi. 10.1002/(SICI)1099-1352(199601)9:1<1::AID-JMR241>3.0.CO;2-6
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- Publication type:
- Article
Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension.
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- 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.
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- 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
Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling.
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- Journal of Computer-Aided Molecular Design, 2003, v. 17, n. 8, p. 525, doi. 10.1023/B:JCAM.0000004604.87558.02
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- Article
Shape-based similarity searching in chemical databases.
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- WIREs: Computational Molecular Science, 2013, v. 3, n. 3, p. 226, doi. 10.1002/wcms.1128
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- Publication type:
- Article
It is theoretically possible to avoid misfolding into non-covalent lasso entanglements using small molecule drugs.
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- PLoS Computational Biology, 2024, v. 20, n. 3, p. 1, doi. 10.1371/journal.pcbi.1011901
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- Article
Comparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology.
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- 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
Characterization of the SARS-CoV-2 ExoN (nsp14ExoN–nsp10) complex: implications for its role in viral genome stability and inhibitor identification.
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- Nucleic Acids Research, 2022, v. 50, n. 3, p. 1484, doi. 10.1093/nar/gkab1303
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- Article
Exploring QSAR models for activity-cliff prediction.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00708-w
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- Publication type:
- Article
Learning protein-ligand binding affinity with atomic environment vectors.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00536-w
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- Publication type:
- Article
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility.
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- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2785, doi. 10.1002/jcc.21256
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- Publication type:
- Article
A semiempirical free energy force field with charge-based desolvation.
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- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1145, doi. 10.1002/jcc.20634
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- Publication type:
- Article
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function.
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- Journal of Computational Chemistry, 1998, v. 19, n. 14, p. 1639, doi. 10.1002/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B
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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
Learning from the ligand: using ligand-based features to improve binding affinity prediction.
- Published in:
- Bioinformatics, 2020, v. 36, n. 3, p. 758, doi. 10.1093/bioinformatics/btz665
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- Publication type:
- Article