Comparison of logP and logD correction models trained with public and proprietary data sets.
- Published in:
- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 3, p. 253, doi. 10.1007/s10822-022-00450-9
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- Publication type:
- Article
Works matching IS 0920654X AND DT 2022 AND VI 36 AND IP 3
Results: 7
1
2
Ligand-based approaches to activity prediction for the early stage of structure–activity–relationship progression.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 3, p. 237, doi. 10.1007/s10822-022-00449-2
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- Article
3
Affinity prediction using deep learning based on SMILES input for D3R grand challenge 4.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 3, p. 225, doi. 10.1007/s10822-022-00448-3
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- Publication type:
- Article
4
Data-informed reparameterization of modified RNA and the effect of explicit water models: application to pseudouridine and derivatives.
- Published in:
- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 3, p. 205, doi. 10.1007/s10822-022-00447-4
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- Publication type:
- Article
5
Structure-based virtual screening workflow to identify antivirals targeting HIV-1 capsid.
- Published in:
- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 3, p. 193, doi. 10.1007/s10822-022-00446-5
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- Publication type:
- Article
6
RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology.
- Published in:
- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 3, p. 175, doi. 10.1007/s10822-022-00445-6
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- Publication type:
- Article
7
Extended continuous similarity indices: theory and application for QSAR descriptor selection.
- Published in:
- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 3, p. 157, doi. 10.1007/s10822-022-00444-7
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- Publication type:
- Article