UB Paderborn / Katalog / Suche / in CDI

Sortiert nach

Einfacher Volltextzugriff von (fast) überall

Installieren Sie die LibKey Nomad-Browsererweiterung und erhalten Sie von vielen Webseiten einfachen Zugriff auf lizenzierte Volltexte oder Open Access Publikationen. Mehr erfahren...

ProteinsPlus: interactive analysis of protein–ligand binding interfaces

Nucleic acids research, 2020-07, Vol.48 (W1), p.W48-W53

2020

Volltextzugriff (PDF)

ProteinsPlus: a web portal for structure analysis of macromolecules

Nucleic acids research, 2017-07, Vol.45 (W1), p.W337-W343

2017

Volltextzugriff (PDF)

Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X‑ray Structures

Journal of chemical information and modeling, 2017-10, Vol.57 (10), p.2437-2447

2017

Volltextzugriff (PDF)

Transformer-based molecular optimization beyond matched molecular pairs

Journal of cheminformatics, 2022-03, Vol.14 (1), p.18-18, Article 18

2022

Volltextzugriff (PDF)

Molecular optimization by capturing chemist’s intuition using deep neural networks

Journal of cheminformatics, 2021-03, Vol.13 (1), p.26-26, Article 26

2021

Volltextzugriff (PDF)

Exhaustive local chemical space exploration using a transformer model

Nature communications, 2024-08, Vol.15 (1), p.7315-12

2024

Volltextzugriff (PDF)

DockStream: a docking wrapper to enhance de novo molecular design

Journal of cheminformatics, 2021-11, Vol.13 (1), p.1-21, Article 89

2021

Volltextzugriff (PDF)

Biomedical data analyses facilitated by open cheminformatics workflows

Journal of cheminformatics, 2023-04, Vol.15 (1), p.46-46, Article 46

2023

Volltextzugriff (PDF)

Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification

Journal of cheminformatics, 2023-08, Vol.15 (1), p.75-75, Article 75

2023

Volltextzugriff (PDF)

Evaluation of reinforcement learning in transformer-based molecular design

Journal of cheminformatics, 2024-08, Vol.16 (1), p.95-15, Article 95

2024

Volltextzugriff (PDF)

Improving reproducibility and reusability in the Journal of Cheminformatics

Journal of cheminformatics, 2023-06, Vol.15 (1), p.62-62, Article 62

2023

Volltextzugriff (PDF)

Implications of Additivity and Nonadditivity for Machine Learning and Deep Learning Models in Drug Design

ACS omega, 2022-08, Vol.7 (30), p.26573-26581

2022

Volltextzugriff (PDF)

Siamese Recurrent Neural Network with a Self-Attention Mechanism for Bioactivity Prediction

ACS omega, 2021-04, Vol.6 (16), p.11086-11094

2021

Volltextzugriff (PDF)

Machine learning for small molecule drug discovery in academia and industry

Artificial intelligence in the life sciences, 2023-12, Vol.3, p.100056, Article 100056

2023

Volltextzugriff (PDF)

Evidence of Water MoleculesA Statistical Evaluation of Water Molecules Based on Electron Density

Journal of chemical information and modeling, 2015-04, Vol.55 (4), p.771-783

2015

Volltextzugriff (PDF)

Placement of Water Molecules in Protein Structures: From Large-Scale Evaluations to Single-Case Examples

Journal of chemical information and modeling, 2018-08, Vol.58 (8), p.1625-1637

2018

Volltextzugriff (PDF)

Large-Scale Analysis of Hydrogen Bond Interaction Patterns in Protein–Ligand Interfaces

Journal of medicinal chemistry, 2017-05, Vol.60 (10), p.4245-4257

2017

Volltextzugriff (PDF)

Modeling PROTAC degradation activity with machine learning

Artificial intelligence in the life sciences, 2024-12, Vol.6, p.100104, Article 100104

2024

Volltextzugriff (PDF)

Corrigendum to “Modeling PROTAC degradation activity with machine learning” [Artif. Intell. Life Sci. 6 (2024) 100104]

Artificial intelligence in the life sciences, 2024-08, p.100114, Article 100114

2024

Volltextzugriff (PDF)

NAOMInova: Interactive Geometric Analysis of Noncovalent Interactions in Macromolecular Structures

Journal of chemical information and modeling, 2017-09, Vol.57 (9), p.2132-2142

2017

Volltextzugriff (PDF)

Water molecules in protein–ligand interfaces. Evaluation of software tools and SAR comparison

Journal of computer-aided molecular design, 2019-03, Vol.33 (3), p.307-330

2019

Volltextzugriff (PDF)

NAOMI nova: Interactive Geometric Analysis of Noncovalent Interactions in Macromolecular Structures

Journal of chemical information and modeling, 2017-09, Vol.57 (9), p.2132-2142

2017

Volltextzugriff (PDF)

Prediction of protein mutation effects based on dehydration and hydrogen bonding – A large‐scale study

Proteins, structure, function, and bioinformatics, 2017-08, Vol.85 (8), p.1550-1566

2017

Volltextzugriff (PDF)

Water molecules within the hyde scoring function

Nittinger, Eva

2018

Volltextzugriff (PDF)

mRAISE: an alternative algorithmic approach to ligand-based virtual screening

Journal of computer-aided molecular design, 2016-08, Vol.30 (8), p.583-594

2016

Volltextzugriff (PDF)

1 – 25 von 28

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(26)
Mit Volltextzugriff
(24)

Publikationsform

Sprache

Englisch
(28)

Erscheinungsjahr

n.n

Neu hinzugefügt

... seit 90 Tagen
(4)

Menü

Weitere Dienste

Einstellungen

ProteinsPlus: interactive analysis of protein–ligand binding interfaces

ProteinsPlus: a web portal for structure analysis of macromolecules

Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X‑ray Structures

Transformer-based molecular optimization beyond matched molecular pairs

Molecular optimization by capturing chemist’s intuition using deep neural networks

Exhaustive local chemical space exploration using a transformer model

DockStream: a docking wrapper to enhance de novo molecular design

Biomedical data analyses facilitated by open cheminformatics workflows

Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification

Evaluation of reinforcement learning in transformer-based molecular design

Improving reproducibility and reusability in the Journal of Cheminformatics

Implications of Additivity and Nonadditivity for Machine Learning and Deep Learning Models in Drug Design

Siamese Recurrent Neural Network with a Self-Attention Mechanism for Bioactivity Prediction

Machine learning for small molecule drug discovery in academia and industry

Evidence of Water MoleculesA Statistical Evaluation of Water Molecules Based on Electron Density

Placement of Water Molecules in Protein Structures: From Large-Scale Evaluations to Single-Case Examples

Large-Scale Analysis of Hydrogen Bond Interaction Patterns in Protein–Ligand Interfaces

Modeling PROTAC degradation activity with machine learning

Corrigendum to “Modeling PROTAC degradation activity with machine learning” [Artif. Intell. Life Sci. 6 (2024) 100104]

NAOMInova: Interactive Geometric Analysis of Noncovalent Interactions in Macromolecular Structures

Water molecules in protein–ligand interfaces. Evaluation of software tools and SAR comparison

NAOMI nova: Interactive Geometric Analysis of Noncovalent Interactions in Macromolecular Structures

Prediction of protein mutation effects based on dehydration and hydrogen bonding – A large‐scale study

Water molecules within the hyde scoring function

mRAISE: an alternative algorithmic approach to ligand-based virtual screening

Suchergebnisse filtern