Results 81 to 90 of about 14,133 (217)

Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics [PDF]

, 2017
An integrated cheminformatics workflow aids the functional and structural annotation of unknown metabolites found across multiple biological ...
Ogiwara, Atsushi, Kind, Tobias, Megan Showalter, Wohlgemuth, Gert, Beal, Peter, Tsugawa, Hiroshi, Hiroshi Tsugawa, Tobias Kind, Kohei Takeuchi, Arita, Masanori, Masanori Arita, Gert Wohlgemuth, Showalter, Megan, Sajjan Mehta, Meissen, John, Oliver Fiehn, Fiehn, Oliver, Zijuan Lai, Takeuchi, Kohei, Yuxuan Zheng, Mehta, Sajjan, Atsushi Ogiwara, Matthew Mueller, John Meissen, Peter Beal, Zheng, Yuxuan, Lai, Zijuan, Mueller, Matthew   +27 more
core   +1 more source

Cheminformatics and Computational Approaches for Identifying and Managing Unknown Chemicals in the Environment [PDF]

, 2022
In most societies, using chemical products has become a part of daily life. Worldwide, over 350,000 chemicals have been registered for use in e.g., daily household consumption, industrial processes, agriculture, etc.
LAI, Adelene
core   +1 more source

Machine learning assisted classification RASAR modeling for the nephrotoxicity potential of a curated set of orally active drugs

Scientific Reports
We have adopted the classification Read-Across Structure–Activity Relationship (c-RASAR) approach in the present study for machine-learning (ML)-based model development from a recently reported curated dataset of nephrotoxicity potential of orally active
Arkaprava Banerjee, Kunal Roy
doaj   +1 more source

An Interpretable Machine‐Learning Framework for Multi‐Endpoint Drug‐Induced Liver Injury Classification: Evaluating the Contribution of Molecular Structure

Advanced Computing, Volume 1, Issue 1, December 2026.
Molecular structure provides a complementary perspective on drug‐induced liver injury. Integrating 801 drugs across five DILI endpoints, our interpretable AI framework reveals endpoint‐dependent structural contributions and links predictive classification with molecular‐level interpretation, highlighting the complex interplay between clinical ...
Priya Kumari, Kunal Roy, Madhulika Gupta
wiley   +1 more source

Cheminformatics for Risk Assessment of Transformation Products

, 2023
Cheminformatics analysis using RDKit of Transformation Products for Risk Assessment done in a Jupyter Notebook.
Adelene Lai
core   +1 more source

The application of chemical similarity measures in an unconventional modeling framework c-RASAR along with dimensionality reduction techniques to a representative hepatotoxicity dataset

Scientific Reports
With the exponential progress in the field of cheminformatics, the conventional modeling approaches have so far been to employ supervised and unsupervised machine learning (ML) and deep learning models, utilizing the standard molecular descriptors, which
Arkaprava Banerjee, Kunal Roy
doaj   +1 more source

Structural and Biochemical Characterization of the Diaminopimelate Epimerase DapF From Pseudomonas aeruginosa PA14

Proteins: Structure, Function, and Bioinformatics, Volume 94, Issue 12, Page 2002-2012, December 2026.
ABSTRACT The emergence of antibiotic resistance in bacteria is a major threat to global public health. To combat increasingly drug‐resistant bacteria like Pseudomonas aeruginosa , new targets for pharmaceuticals need to be explored. One such potential target for P.
Philipp Schneider, Claudia Hanko, Konrad Büssow, Stefan Schmelz, Wulf Blankenfeldt   +4 more
wiley   +1 more source

Drug Design and Discovery: The Long Road From Hansch Analysis to Artificial Intelligence

ChemMedChem, Volume 21, Issue 21, 12 November 2026.
The evolution of quantitative structure–activity relationships (QSAR) is traced from the pioneering work of Hansch to its contemporary applications in drug discovery. Key developments in multidimensional QSAR, multivariate statistical analysis and machine learning, model validation, and multi‐objective optimization are discussed.
Anna Tsantili‐Kakoulidou
wiley   +1 more source

Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling [PDF]

, 2015
Both metabolism and transport are key elements defining the bioavailability and biological activity of molecules, i.e. their adverse and therapeutic effects.
Glen, RC, Andrew Howlett, Galina Yarova, Mak, L, Marcus, D, Robert C Glen, Lora Mak, Howlett, A, Bender, A, Duchateau, G, Klaffke, W, Guus Duchateau, Andreas Bender, Yarova, G, David Marcus, Werner Klaffke   +15 more
core   +1 more source

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