Found: 8
Select item for more details and to access through your institution.
Dataset's chemical diversity limits the generalizability of machine learning predictions.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0391-2
- By:
- Publication type:
- Article
Predictive Models for Kinetic Parameters of Cycloaddition Reactions.
- Published in:
- Molecular Informatics, 2019, v. 38, n. 1/2, p. N.PAG, doi. 10.1002/minf.201800077
- By:
- Publication type:
- Article
Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria.
- Published in:
- Molecular Informatics, 2018, v. 37, n. 9/10, p. 1, doi. 10.1002/minf.201800056
- By:
- Publication type:
- Article
Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds.
- Published in:
- Molecular Informatics, 2016, v. 35, n. 11/12, p. 629, doi. 10.1002/minf.201600070
- By:
- Publication type:
- Article
Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules.
- Published in:
- Molecular Informatics, 2016, v. 35, n. 2, p. 70, doi. 10.1002/minf.201500116
- By:
- Publication type:
- Article
Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization.
- Published in:
- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00554-8
- By:
- Publication type:
- Article
EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation.
- Published in:
- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00458-z
- By:
- Publication type:
- Article
In silico fragment-based discovery of CIB1-directed anti-tumor agents by FRASE-bot.
- Published in:
- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-49892-9
- By:
- Publication type:
- Article