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ACS Symposium Series, ISSN 0097-6156, 2014, Volume 1164, pp. 57 - 80
Conference Proceeding
2011, ISBN 1615209115, xvii, 400
"This book is a timely compendium of key elements that are crucial for the study of machine learning in chemoinformatics, giving an overview of current... 
Cheminformatics | Machine learning
Book
06/2017, ISBN 1119137969
eBook
2018, ISBN 9783658211349
Martin Oliver Steinhauser deals with several aspects of multiscale materials modeling and simulation in applied materials research and fundamental science. He... 
Medicine | Cancer research | Chemoinformatics
Web Resource
ACS Symposium Series, ISSN 0097-6156, 2014, Volume 1164, pp. 127 - 148
Conference Proceeding
2005, 1. Aufl., Methods and principles in medicinal chemistry, ISBN 3527307532, Volume 23., xxii, 493
This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical... 
Drugs | Design | Cheminformatics | Cheminfomatics
Book
ChemPhysChem, ISSN 1439-4235, 11/2019, Volume 20, Issue 21, pp. 2720 - 2720
The Cover Feature illustrates the form of achievement of organized models to predict and interpret the viscosity of ionic liquids and their mixtures. The... 
MOLMAP | chemoinformatics | viscosity | ionic liquids | Random Forest
Journal Article
2016, BestMasters, ISBN 9783658148300
In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations. Both... 
Chemistry | Physical chemistry | Chemoinformatics | Chemometrics
Web Resource
2016, BestMasters, ISBN 9783658148300
In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations. Both... 
Chemistry | Physical chemistry | Chemoinformatics | Chemometrics
Web Resource
Chemical Science, ISSN 2041-6520, 2018, Volume 9, Issue 2, pp. 513 - 530
Molecular machine learning has been maturing rapidly over the last few years. Improved methods and the presence of larger datasets have enabled machine... 
COLLECTION | NEURAL-NETWORKS | CHEMOINFORMATICS | DRUGS | PDBBIND DATABASE | VALIDATION | FREE-ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | AQUEOUS SOLUBILITY | PREDICTION
Journal Article
2017, ISBN 3319641107
All major computer programming languages—as well as the disciplines of science and engineering more broadly—require computation of elementary and special... 
Computer science | Numerical analysis | Mathematics | Chemoinformatics
Web Resource
2017, ISBN 9784431564911
This book is intended to provide a course of infrared spectroscopy for quantitative analysis, covering both bulk matter and surface/interface analyses.... 
Spectroscopy | Chemistry | Physical chemistry | Materials science | Chemoinformatics
Web Resource
Molecular Informatics, ISSN 1868-1743, 06/2019, Volume 38, Issue 6, pp. 1980601 - n/a
The cover picture shows the application of informatics methods to compare the acid/base profile of food and drug chemicals, each obtained from large compound... 
ionization constant | chemoinformatics | acidity | basicity | pKa
Journal Article
Journal of Pharmaceutical Sciences, ISSN 0022-3549, 01/2020, Volume 109, Issue 1, pp. 301 - 307
The physical stability of therapeutic proteins is a major concern in the development of liquid protein formulations. The number of degrees of freedom to... 
chemoinformatics | nano-DSF | protein stability | DSF | excipient | mAb
Journal Article
2006, Challenges and advances in computational chemistry and physics, ISBN 9781402048524, Volume 3., xx, 519
Links theoretical studies with experimental resultsCovers the most important recent aspects in H-bonding Includes numerous examples to allow a greater... 
Hydrogen bonding | Physical organic chemistry | Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Crystallography | Math. Applications in Chemistry | Computer Applications in Chemistry
Book
2016, ISBN 9811008140
This book is the first to introduce a mesoscale polymer simulation system called OCTA. With its name derived from "Open Computational Tool for Advanced... 
Thin films | Chemistry | Materials | Surfaces | Chemoinformatics | Polymers
Web Resource
2016, ISBN 9811008140
This book is the first to introduce a mesoscale polymer simulation system called OCTA. With its name derived from "Open Computational Tool for Advanced... 
Thin films | Chemistry | Materials | Surfaces | Chemoinformatics | Polymers
Web Resource
Journal of the Serbian Chemical Society, ISSN 0352-5139, 1985
Journal
ChemMedChem, ISSN 1860-7179, 03/2018, Volume 13, Issue 6, pp. 464 - 464
The Front Cover shows an emerging method for data mining ligand–target bioactivity matrices known as Chemogenomic Active Learning. As ligand–target pairs... 
chemogenomics | chemoinformatics | active learning | hormone receptors | cytochromes
Journal Article
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