Results 121 to 130 of about 14,133 (217)

JavaScript for Cheminformatics

, 2008
Regular readers of this blog know that one of its recurring themes is the convergence of Web technologies and chemical information. Although several articles describe how Ruby and Java can be applied to cheminformatics, one language has never been featured: JavaScript. JavaScript is both the default language of the Web client, and a language of growing
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The q-RASPR approach for predicting the property and fate of persistent organic pollutants

Scientific Reports
This study presents a quantitative read-across structure-property relationship (q-RASPR) approach that integrates the chemical similarity information used in read-across with traditional quantitative structure-property relationship (QSPR) models.
Chia Ming Chang, Arkaprava Banerjee, Vinay Kumar, Kunal Roy, Emilio Benfenati   +4 more
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Algorithmic Cheminformatics (Dagstuhl Seminar 14452)

, 2015
Dagstuhl Seminar 14452 "Algorithmic Cheminformatics" brought together leading researchers from both chemistry and computer science. The meeting successfully aimed at bridging in the apparent gap between the two disciplines.
Flamm, Christoph, Banzhaf, Wolfgang, Merkle, Daniel, Stadler, Peter F.   +3 more
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Groovy Cheminformatics...

, 2011
<strong> Update </strong> : the fourth edition <i> </i> is out. Some project are never finished.
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Cheminformatics and Molecular Modeling

Journal of Molecular and Genetic Medicine, 2015
More than fifty years have passed since the field of Quantitative Structure-Activity Relationships (QSAR) modeling was founded by Corwin Hansch [1]. Initially conceptualized as the logical extension of physical organic chemistry, QSAR modeling has grown, diversified, and evolved from application to small series of congeneric compounds using relatively ...
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ChatMolData: A Multimodal Agent for Automatic Molecular Data Processing

Advanced Intelligent Systems
In recent years, the development of large language models (LLMs) has revolutionized various fields of natural science. However, their application in dealing with various molecular data remains constrained due to the reliance on single‐modality inputs and
Yi Yu, Huien Wang, Libin Zong, Bo Chen, Yaqin Li, Xiaohui Yu   +5 more
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Cheminformatics

Journal of Proteomics & Bioinformatics, 2010
Nutan Prakash, Dinta A. Gareja
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Chemical Informatics Functionality in R

Journal of Statistical Software, 2007
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
doaj  

Correction: Scaffold‑based evaluation metrics for fair comparison of molecular generators. [PDF]

J Cheminform
Fil V, Van Den Broek RL, Šicho M, Čmelo I, Agea MI, Jespers W, Van Westen GJP, Svozil D.   +7 more
europepmc   +1 more source

ANALISIS BIBLIOMETRIK TREN DAN KEBAHARUAN STUDI PERMEABILITAS DENGAN CHEMINFORMATICS BERBASIS DATAWARRIOR [PDF]

Cheminformatics is a discipline that employs computational methods on chemical data and has emerged as a cutting-edge approach in pharmaceutical sciences.
Matthew Valentino, Tambunan, Putri, Mulan Gevika Amara, Damayanti, Ni Ketut Anggun, Sianturi, Tiarma Kristiana   +3 more
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