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Effectiveness of molecular fingerprints for exploring the chemical space of natural products.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00830-3
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- Article
Identification of Photodegradation Products of Escitalopram in Surface Water by HPLC-MS/MS and Preliminary Characterization of Their Potential Impact on the Environment.
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- Separations (2297-8739), 2022, v. 9, n. 10, p. N.PAG, doi. 10.3390/separations9100289
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- Article
Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data.
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- Molecules, 2022, v. 27, n. 18, p. 5827, doi. 10.3390/molecules27185827
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- Article
Predicting molecular activity on nuclear receptors by multitask neural networks.
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- Journal of Chemometrics, 2022, v. 36, n. 2, p. 1, doi. 10.1002/cem.3325
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- Article
Parsimonious Optimization of Multitask Neural Network Hyperparameters.
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- Molecules, 2021, v. 26, n. 23, p. 7254, doi. 10.3390/molecules26237254
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- Article
Integrated QSAR Models to Predict Acute Oral Systemic Toxicity.
- Published in:
- Molecular Informatics, 2019, v. 38, n. 8/9, p. 1, doi. 10.1002/minf.201800124
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- Article
On the Misleading Use of QF32 for QSAR Model Comparison.
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- Molecular Informatics, 2019, v. 38, n. 1/2, p. N.PAG, doi. 10.1002/minf.201800029
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- Article
Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity.
- Published in:
- Communications Chemistry, 2018, v. 1, n. 1, p. N.PAG, doi. 10.1038/s42004-018-0043-x
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- Article
Publisher Correction: Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity.
- Published in:
- 2018
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- Correction Notice
Mapping of Activity through Dichotomic Scores (MADS): A new chemoinformatic approach to detect activity‐rich structural regions.
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- Journal of Chemometrics, 2018, v. 32, n. 4, p. 1, doi. 10.1002/cem.2994
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- Publication type:
- Article
Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening.
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- Molecular Informatics, 2017, v. 36, n. 1/2, p. n/a, doi. 10.1002/minf.201600091
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- Publication type:
- Article
Data Analysis in Chemistry and Bio-Medical Sciences.
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- 2016
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- Correction Notice
Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0159-x
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- Publication type:
- Article
In Silico Prediction of Cytochrome P450-Drug Interaction: QSARs for CYP3A4 and CYP2C9.
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- International Journal of Molecular Sciences, 2016, v. 17, n. 6, p. 914, doi. 10.3390/ijms17060914
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- Article
Quantitative structure–activity relationships to predict sweet and non-sweet tastes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 3, p. 1, doi. 10.1007/s00214-016-1812-1
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- Article
Towards Global QSAR Model Building for Acute Toxicity: Munro Database Case Study.
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- 2014
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- Publication type:
- Case Study
Experimental and Theoretical Studies in the EU FP7 Marie Curie Initial Training Network Project, Environmental ChemOinformatics (ECO).
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- Alternatives to Laboratory Animals, 2014, v. 42, n. 1, p. 7, doi. 10.1177/026119291404200103
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- Article
Prediction of Acute Aquatic Toxicity Toward Daphnia magna by using the GA-kNN Method.
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- Alternatives to Laboratory Animals, 2014, v. 42, n. 1, p. 31, doi. 10.1177/026119291404200106
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- Publication type:
- Article
Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-27
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- Publication type:
- Article
Comparison of Different Approaches to Define the Applicability Domain of QSAR Models.
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- Molecules, 2012, v. 17, n. 5, p. 4791, doi. 10.3390/molecules17054791
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- Publication type:
- Article
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
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- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 6, p. 533, doi. 10.1007/s10822-011-9440-2
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- Article
The j-index: a new bibliometric index and multivariate comparisons between other common indices.
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- Scientometrics, 2011, v. 87, n. 3, p. 621, doi. 10.1007/s11192-011-0346-5
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- Article
Evaluation of model predictive ability by external validation techniques.
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- Journal of Chemometrics, 2010, v. 24, n. 3/4, p. 194, doi. 10.1002/cem.1290
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- Article
A New Similarity/Diversity Measure for the Characterization of DNA Sequences.
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- Croatica Chemica Acta, 2008, v. 81, n. 4, p. 657
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- Publication type:
- Article
Virtual computational chemistry laboratory – design and description.
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- Journal of Computer-Aided Molecular Design, 2005, v. 19, n. 6, p. 453, doi. 10.1007/s10822-005-8694-y
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- Publication type:
- Article
Three-dimensional chemical similarity searching, Catherine Pepperrell, Research Studies Press, Taunton, 1994, ISBN 086380 145 5, Wiley, Chichester, 1994, 304 pp., price £57.50.
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- Journal of Chemometrics, 1995, v. 9, n. 6, p. 523, doi. 10.1002/cem.1180090610
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- Article
New molecular descriptors for 2D and 3D structures. Theory.
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- Journal of Chemometrics, 1994, v. 8, n. 4, p. 263, doi. 10.1002/cem.1180080405
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- Article
Conformational studies of octalene and its benzo-derivatives.
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- Journal of Computational Chemistry, 1984, v. 5, n. 4, p. 343, doi. 10.1002/jcc.540050410
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- Article