Found: 22
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Do Molecular Fingerprints Identify Diverse Active Drugs in Large-Scale Virtual Screening? (No).
- Published in:
- Pharmaceuticals (14248247), 2024, v. 17, n. 8, p. 992, doi. 10.3390/ph17080992
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- Article
The Area Law of Molecular Entropy: Moving beyond Harmonic Approximation.
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- Entropy, 2024, v. 26, n. 8, p. 688, doi. 10.3390/e26080688
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- Publication type:
- Article
Using Spherical Harmonic Surface Property Representations for Ligand-Based Virtual Screening.
- Published in:
- Molecular Informatics, 2011, v. 30, n. 2/3, p. 151, doi. 10.1002/minf.201000149
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- Publication type:
- Article
Synthesis of Novel 3,6-Dithienyl Diketopyrrolopyrrole Dyes by Direct C-H Arylation.
- Published in:
- Molecules, 2020, v. 25, n. 10, p. 2349, doi. 10.3390/molecules25102349
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- Publication type:
- Article
The dye-sensitized solar cell database.
- Published in:
- Journal of Cheminformatics, 2018, v. 10, n. 1, p. 1, doi. 10.1186/s13321-018-0272-0
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- Publication type:
- Article
Predicting drug polypharmacology using a novel surface property similarity-based approach.
- Published in:
- 2011
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- Publication type:
- Abstract
Prediction of Absorption Spectrum Shifts in Dyes Adsorbed on Titania.
- Published in:
- Scientific Reports, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1038/s41598-019-53534-2
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- Publication type:
- Article
Systematic assessment of salivary inflammatory markers and dental caries in children: an exploratory study.
- Published in:
- 2022
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- Publication type:
- journal article
Quantitative structure-property relationship modeling of Grätzel solar cell dyes.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 3, p. 214, doi. 10.1002/jcc.23485
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- Publication type:
- Article
Accurate space‐group prediction from composition.
- Published in:
- Journal of Applied Crystallography, 2024, v. 57, n. 4, p. 975, doi. 10.1107/S1600576724004497
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- Publication type:
- Article
Flexible protein docking refinement using pose-dependent normal mode analysis.
- Published in:
- Proteins, 2012, v. 80, n. 9, p. 2262, doi. 10.1002/prot.24115
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- Publication type:
- Article
Exploring c-Met kinase flexibility by sampling and clustering its conformational space.
- Published in:
- Proteins, 2012, v. 80, n. 4, p. 1227, doi. 10.1002/prot.24021
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- Publication type:
- Article
Representing and comparing protein folds and fold families using three-dimensional shape-density representations.
- Published in:
- Proteins, 2012, v. 80, n. 2, p. 530, doi. 10.1002/prot.23218
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- Publication type:
- Article
Drugsniffer: An Open Source Workflow for Virtually Screening Billions of Molecules for Binding Affinity to Protein Targets.
- Published in:
- Frontiers in Pharmacology, 2022, v. 13, p. 1, doi. 10.3389/fphar.2022.874746
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- Publication type:
- Article
HexServer: an FFT-based protein docking server powered by graphics processors.
- Published in:
- Nucleic Acids Research, 2010, v. 38, n. suppl_2, p. W445, doi. 10.1093/nar/gkq311
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- Publication type:
- Article
FP-ADMET: a compendium of fingerprint-based ADMET prediction models.
- Published in:
- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00557-5
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- Publication type:
- Article
Fast protein structure alignment using Gaussian overlap scoring of backbone peptide fragment similarity.
- Published in:
- Bioinformatics, 2012, v. 28, n. 24, p. 3274, doi. 10.1093/bioinformatics/bts618
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- Publication type:
- Article
Ultra-fast FFT protein docking on graphics processors.
- Published in:
- Bioinformatics, 2010, v. 26, n. 19, p. 2398, doi. 10.1093/bioinformatics/btq444
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- Publication type:
- Article
3D-SURFER: software for high-throughput protein surface comparison and analysis.
- Published in:
- Bioinformatics, 2009, v. 25, n. 21, p. 2843, doi. 10.1093/bioinformatics/btp542
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- Publication type:
- Article
Adaptation of central metabolite pools to variations in growth rate and cultivation conditions in Saccharomyces cerevisiae.
- Published in:
- Microbial Cell Factories, 2021, v. 20, n. 1, p. 1, doi. 10.1186/s12934-021-01557-8
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- Publication type:
- Article
Designing High-Refractive Index Polymers Using Materials Informatics.
- Published in:
- Polymers (20734360), 2018, v. 10, n. 1, p. 103, doi. 10.3390/polym10010103
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- Publication type:
- Article
KRAKENX: software for the generation of alignment-independent 3D descriptors.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2957-5
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- Publication type:
- Article