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Beam‐Search zum automatisierten Entwurf und Scoring neuer ROR‐Liganden mithilfe maschineller Intelligenz**.
- Published in:
- Angewandte Chemie, 2021, v. 133, n. 35, p. 19626, doi. 10.1002/ange.202104405
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- Article
Identification of novel off targets of baricitinib and tofacitinib by machine learning with a focus on thrombosis and viral infection.
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- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-11879-1
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- Article
Leveraging molecular structure and bioactivity with chemical language models for de novo drug design.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-022-35692-6
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- 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
Design of Natural‐Product‐Inspired Multitarget Ligands by Machine Learning.
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- ChemMedChem, 2019, v. 14, n. 12, p. 1129, doi. 10.1002/cmdc.201900097
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- Article
Front Cover: Designing Anticancer Peptides by Constructive Machine Learning (ChemMedChem 13/2018).
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- ChemMedChem, 2018, v. 13, n. 13, p. 1260, doi. 10.1002/cmdc.201800415
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- Article
Designing Anticancer Peptides by Constructive Machine Learning.
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- ChemMedChem, 2018, v. 13, n. 13, p. 1300, doi. 10.1002/cmdc.201800204
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- Article
De novo design of anticancer peptides by ensemble artificial neural networks.
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- Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4007-6
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- Article
Front Cover: Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning (ChemistryOpen 1/2019).
- Published in:
- ChemistryOpen, 2019, v. 8, n. 1, p. 1, doi. 10.1002/open.201800271
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- Article
Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning.
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- ChemistryOpen, 2019, v. 8, n. 1, p. 3, doi. 10.1002/open.201800270
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- Article
Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning.
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- ChemistryOpen, 2019, v. 8, n. 1, p. 7, doi. 10.1002/open.201800156
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- Article
Integrated QSAR Models to Predict Acute Oral Systemic Toxicity.
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- 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
<italic>De Novo</italic> Design of Bioactive Small Molecules by Artificial Intelligence.
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- Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201700153
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- 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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- Article
CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity.
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- Environmental Health Perspectives, 2020, v. 128, n. 2, p. 027002-1, doi. 10.1289/EHP5580
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- Article
CERAPP: Collaborative Estrogen Receptor Activity Prediction Project.
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- Environmental Health Perspectives, 2016, v. 124, n. 7, p. 1023, doi. 10.1289/ehp.1510267
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- Article
Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators.
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- Communications Chemistry, 2018, v. 1, n. 1, p. N.PAG, doi. 10.1038/s42004-018-0068-1
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- Article
Publisher Correction: Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity.
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- 2018
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- Correction Notice
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
Beam Search for Automated Design and Scoring of Novel ROR Ligands with Machine Intelligence**.
- Published in:
- Angewandte Chemie International Edition, 2021, v. 60, n. 35, p. 19477, doi. 10.1002/anie.202104405
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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
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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- Article
Baricitinib and tofacitinib off‐target profile, with a focus on Alzheimer's disease.
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- Alzheimer's & Dementia: Translational Research & Clinical Interventions, 2024, v. 10, n. 1, p. 1, doi. 10.1002/trc2.12445
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- Article
Effectiveness of molecular fingerprints for exploring the chemical space of natural products.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00830-3
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- Article
Practical guidelines for the use of gradient boosting for molecular property prediction.
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- Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00743-7
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- Article
Verification of Chromatographic Profile of Primary Essential Oil of Pinus sylvestris L. Combined with Chemometric Analysis.
- Published in:
- Molecules, 2020, v. 25, n. 13, p. 2973, doi. 10.3390/molecules25132973
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- Article
Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation.
- Published in:
- Scientific Reports, 2018, v. 8, n. 1, p. 1, doi. 10.1038/s41598-018-34677-0
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- Article
Predictive models in ecotoxicology: Bridging the gap between scientific progress and regulatory applicability—Remarks and research needs.
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- Integrated Environmental Assessment & Management, 2019, v. 15, n. 3, p. 345, doi. 10.1002/ieam.4136
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- Article
Structural alerts for the identification of bioaccumulative compounds.
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- Integrated Environmental Assessment & Management, 2019, v. 15, n. 1, p. 19, doi. 10.1002/ieam.4085
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- Article
Acceptable‐by‐design QSARs to predict the dietary biomagnification of organic chemicals in fish.
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- Integrated Environmental Assessment & Management, 2019, v. 15, n. 1, p. 51, doi. 10.1002/ieam.4106
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- Article
Predictive Models in Ecotoxicology: Bridging the Gap Between Scientific Progress and Regulatory Applicability.
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- Integrated Environmental Assessment & Management, 2018, v. 14, n. 5, p. 601, doi. 10.1002/ieam.4039
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- Article