UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 46

Sortiert nach

GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning

Journal of chemical information and modeling, 2021-06, Vol.61 (6), p.2623-2640

2021

Link zum Volltext

Verfügbarkeit prüfen

What’s What: The (Nearly) Definitive Guide to Reaction Role Assignment

Journal of chemical information and modeling, 2016-12, Vol.56 (12), p.2336-2346

2016

Link zum Volltext

Verfügbarkeit prüfen

Bringing the MMFF force field to the RDKit: implementation and validation

Journal of cheminformatics, 2014-07, Vol.6 (1), p.1-37, Article 37

2014

Link zum Volltext

Verfügbarkeit prüfen

Extracting medicinal chemistry intuition via preference machine learning

Nature communications, 2023-10, Vol.14 (1), p.6651-6651, Article 6651

2023

Link zum Volltext

Verfügbarkeit prüfen

Structural resemblances and comparisons of the relative pharmacological properties of imatinib and nilotinib

Bioorganic & medicinal chemistry, 2010-10, Vol.18 (19), p.6977-6986

2010

Link zum Volltext

Verfügbarkeit prüfen

SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches

Journal of cheminformatics, 2023-12, Vol.15 (1), p.119-119, Article 119

2023

Link zum Volltext

Verfügbarkeit prüfen

Ten simple rules to power drug discovery with data science

PLoS computational biology, 2020-08, Vol.16 (8), p.e1008126-e1008126

2020

Link zum Volltext

Verfügbarkeit prüfen

ErG: 2D Pharmacophore Descriptions for Scaffold Hopping

Journal of chemical information and modeling, 2006-01, Vol.46 (1), p.208-220

2006

Link zum Volltext

Verfügbarkeit prüfen

25 Years of Small-Molecule Optimization at Novartis: A Retrospective Analysis of Chemical Series Evolution

Journal of chemical information and modeling, 2022-12, Vol.62 (23), p.6002-6021

2022

Link zum Volltext

Verfügbarkeit prüfen

Validation tools for variable subset regression

Journal of computer-aided molecular design, 2004-07, Vol.18 (7-9), p.549-562

2004

Link zum Volltext

Verfügbarkeit prüfen

Evaluation of machine-learning methods for ligand-based virtual screening

Journal of computer-aided molecular design, 2007-01, Vol.21 (1-3), p.53-62

2007

Link zum Volltext

Verfügbarkeit prüfen

Automated Identification of Chemical Series: Classifying like a Medicinal Chemist

Journal of chemical information and modeling, 2020-06, Vol.60 (6), p.2888-2902

2020

Link zum Volltext

Verfügbarkeit prüfen

rdScaffoldNetwork: The Scaffold Network Implementation in RDKit

Journal of chemical information and modeling, 2020-07, Vol.60 (7), p.3331-3335

2020

Link zum Volltext

Verfügbarkeit prüfen

A New Lead for Nonpeptidic Active-Site-Directed Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus Main Protease Discovered by a Combination of Screening and Docking Methods

Journal of medicinal chemistry, 2005-11, Vol.48 (22), p.6832-6842

2005

Link zum Volltext

Verfügbarkeit prüfen

Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks

Journal of chemical information and modeling, 2019-04, Vol.59 (4), p.1347-1356

2019

Link zum Volltext

Verfügbarkeit prüfen

Prediction of Small-Molecule Developability Using Large-Scale In Silico ADMET Models

Journal of medicinal chemistry, 2023-10, Vol.66 (20), p.14047-14060

2023

Link zum Volltext

Verfügbarkeit prüfen

Crystal Structure of NLRP3 NACHT Domain With an Inhibitor Defines Mechanism of Inflammasome Inhibition

Journal of molecular biology, 2021-12, Vol.433 (24), p.167309-167309, Article 167309

2021

Link zum Volltext

Verfügbarkeit prüfen

Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma

Journal of cheminformatics, 2011-04, Vol.3 (Suppl 1), p.O3-O3, Article O3

2011

Link zum Volltext

Verfügbarkeit prüfen

xMaPAn Interpretable Alignment-Free Four-Dimensional Quantitative Structure–Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles

Journal of chemical information and modeling, 2018-01, Vol.58 (1), p.165-181

2018

Link zum Volltext

Verfügbarkeit prüfen

An Artificial Intelligence Approach to Proactively Inspire Drug Discovery with Recommendations

Journal of medicinal chemistry, 2020-08, Vol.63 (16), p.8824-8834

2020

Link zum Volltext

Verfügbarkeit prüfen

PREFER: A New Predictive Modeling Framework for Molecular Discovery

Journal of chemical information and modeling, 2023-08, Vol.63 (15), p.4497-4504

2023

Link zum Volltext

Verfügbarkeit prüfen

Discovery of Potent, Orally Bioavailable, Tricyclic NLRP3 Inhibitors

Journal of medicinal chemistry, 2024-01, Vol.67 (2), p.1544-1562

2024

Link zum Volltext

Verfügbarkeit prüfen

Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach

Journal of chemical information and modeling, 2017-08, Vol.57 (8), p.1816-1831

2017

Link zum Volltext

Verfügbarkeit prüfen

Discovery of a novel 2-aminopyrazine-3-carboxamide as a potent and selective inhibitor of Activin Receptor-Like Kinase-2 (ALK2) for the treatment of fibrodysplasia ossificans progressiva

Bioorganic & medicinal chemistry letters, 2022-05, Vol.64, p.128667-128667, Article 128667

2022

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 46

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(42)
Mit Volltextzugriff
(45)

Publikationsform

Artikel
(45)
Buchkapitel
(1)

Sprache

Englisch
(46)
Japanisch
(10)

Erscheinungsjahr

n.n

Thema

Science & Technology
(37)
Life Sciences & Biomedicine
(33)
Chemistry, Medicinal
(28)
Pharmacology & Pharmacy
(28)
Chemistry
(23)
Computer Science
(20)
Computer Science, Interdisciplinary Applications
(20)
Technology
(20)
Physical Sciences
(19)
Chemistry, Multidisciplinary
(17)
Computer Science, Information Systems
(15)
Drug Discovery
(9)
Humans
(9)
Models, Molecular
(9)
Molecular Structure
(9)
Algorithms
(8)
Machine Learning
(8)
Drug Design
(7)
Ligands
(7)
Binding Sites
(6)

15 weitere anzeigen...

Weniger anzeigen...

Menü

Weitere Dienste

Einstellungen

GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning

What’s What: The (Nearly) Definitive Guide to Reaction Role Assignment

Bringing the MMFF force field to the RDKit: implementation and validation

Extracting medicinal chemistry intuition via preference machine learning

Structural resemblances and comparisons of the relative pharmacological properties of imatinib and nilotinib

SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches

Ten simple rules to power drug discovery with data science

X‐ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan–McDermid Syndrome

ErG: 2D Pharmacophore Descriptions for Scaffold Hopping

25 Years of Small-Molecule Optimization at Novartis: A Retrospective Analysis of Chemical Series Evolution

Validation tools for variable subset regression

Evaluation of machine-learning methods for ligand-based virtual screening

Automated Identification of Chemical Series: Classifying like a Medicinal Chemist

rdScaffoldNetwork: The Scaffold Network Implementation in RDKit

A New Lead for Nonpeptidic Active-Site-Directed Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus Main Protease Discovered by a Combination of Screening and Docking Methods

Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks

Prediction of Small-Molecule Developability Using Large-Scale In Silico ADMET Models

Crystal Structure of NLRP3 NACHT Domain With an Inhibitor Defines Mechanism of Inflammasome Inhibition

Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma

xMaPAn Interpretable Alignment-Free Four-Dimensional Quantitative Structure–Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles

An Artificial Intelligence Approach to Proactively Inspire Drug Discovery with Recommendations

PREFER: A New Predictive Modeling Framework for Molecular Discovery

Discovery of Potent, Orally Bioavailable, Tricyclic NLRP3 Inhibitors

Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach

Discovery of a novel 2-aminopyrazine-3-carboxamide as a potent and selective inhibitor of Activin Receptor-Like Kinase-2 (ALK2) for the treatment of fibrodysplasia ossificans progressiva

Suchergebnisse filtern