Results 81 to 90 of about 21,290 (203)

Fr\'echet ChemNet Distance: A metric for generative models for molecules in drug discovery

, 2018
The new wave of successful generative models in machine learning has increased the interest in deep learning driven de novo drug design. However, assessing the performance of such generative models is notoriously difficult.
Hochreiter, Sepp, Klambauer, Günter, Preuer, Kristina, Renz, Philipp, Unterthiner, Thomas   +4 more
core   +2 more sources

Chemoinformatics and Drug Discovery

Molecules, 2002
This article reviews current achievements in the field of chemoinformatics and their impact on modern drug discovery processes. The main data mining approaches used in cheminformatics, such as descriptor computations, structural similarity matrices, and ...
Arnold Hagler, Jun Xu
doaj   +1 more source

Chemical Informatics Functionality in R [PDF]

The flexibility and scope of the R programming environment has made it a popular choice for statistical modeling and scientific prototyping in a number of fields.
Rajarshi Guha
core   +1 more source

Cheminformatics 2.0

, 2008
Some brief notes on and links to presentations from the MCISB / NaCTeM workshop on Chemical Informatics and Data-driven Science, held at the MIB in Manchester, 4th March 2008. Douglas Kell: overview of issues for chemical genomics and systems biology Sophia Ananiadou: Text mining and semantic markup David DeRoure, University of Southampton.
openaire   +1 more source

A read-across data gap filling approach for the emission of Volatile Organic Compounds (VOCs) in plastic waste recycling

Next Sustainability
This study employs a read-across approach, generating similarity-based hypotheses to predict the removal efficiency of VOCs (Volatile Organic Compounds) during the recycling of plastic film waste. The objective was to estimate VOC emissions under various
Md Mobarak Hossain, Kunal Roy
doaj   +1 more source

Fast, efficient fragment-based coordinate generation for Open Babel

Journal of Cheminformatics, 2019
Rapidly predicting an accurate three dimensional geometry of a molecule is a crucial task for cheminformatics and across a wide range of molecular modeling.
Naruki Yoshikawa, Geoffrey R. Hutchison
doaj   +1 more source

Predicting Graph Categories from Structural Properties [PDF]

, 2018
Complex networks are often categorized according to the underlying phenomena that they represent such as molecular interactions, re-tweets, and brain activity.
Ahmed, Nesreen K, Canning, James P, Ingram, Emma E, Nowak-Wolff, Sammantha, Ortiz, Adriana M, Rossi, Ryan A, Schmitt, Karl R. B., Soundarajan, Sucheta   +7 more
core   +2 more sources

Development of hybrid models by the integration of the read-across hypothesis with the QSAR framework for the assessment of developmental and reproductive toxicity (DART) tested according to OECD TG 414

Toxicology Reports
The governing laws mandate animal testing guidelines (TG) to assess the developmental and reproductive toxicity (DART) potential of new and current chemical compounds for the categorization, hazard identification, and labeling.
Sapna Kumari Pandey, Kunal Roy
doaj   +1 more source

Exploring the relationships between physiochemical properties of nanoparticles and cell damage to combat cancer growth using simple periodic table-based descriptors

Beilstein Journal of Nanotechnology
A comprehensive knowledge of the physical and chemical properties of nanomaterials (NMs) is necessary to design them effectively for regulated use. Although NMs are utilized in therapeutics, their cytotoxicity has attracted great attention.
Joyita Roy, Kunal Roy
doaj   +1 more source

Groovy Cheminformatics...

, 2011
<strong> Update </strong> : the fourth edition <i> </i> is out. Some project are never finished.
openaire   +1 more source