Results 81 to 90 of about 4,923 (198)
Programs for chemoinformatics and computational medicinal chemistry [PDF]
, 2014 <p>Programs provided herein are a part of a freely available database of annotated compound data sets and software tools developed in our laboratory for chemoinformatics and computational medicinal chemistry.
Bajorath, Jürgen (5133368) +3 more
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Graph Kernels for Chemoinformatics [PDF]
, 2011 The authors review graph kernels which is one of the state-of-the-art approaches using machine learning techniques for computational predictive modeling in chemoinformatics.
Masahiro Hattori +3 more
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PocketGraph : graph representation of binding site volumes [PDF]
, 2009 The representation of small molecules as molecular graphs is a common technique in various fields of cheminformatics. This approach employs abstract descriptions of topology and properties for rapid analyses and comparison.
Weisel, Martin +5 more
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AlkaPlorer: A database‐driven explorer for natural alkaloids and derivatives
Journal of Integrative Plant Biology, Volume 68, Issue 5, Page 1384-1398, May 2026.The alkaloid database AlkaPlorer integrates over 130,000 compounds across 12,250 species. By linking chemical structures with biological and evolutionary data, it reveals how these molecules evolve and function. This platform serves as a vital resource for AI‐driven discovery in plant metabolism and modern drug development. ABSTRACT Alkaloids, renowned
Jiahao Li +5 more
wiley +1 more source
Advanced Sustainable Systems, Volume 10, Issue 4, April 2026.Nanosafety data provide a guiding example for establishing best practices in data management, aligning with FAIR principles and quality criteria. This review explores existing quality assessment approaches for reliability, relevance, and completeness, emphasizing the need for harmonization and adaptation to nanomaterials and advanced materials. The aim
Verónica I. Dumit +43 more
wiley +1 more source
Journal of CheminformaticsAn automated pipeline for comprehensive calculation of intermolecular interaction energies based on molecular force-fields using the Tinker molecular modelling package is presented. Starting with non-optimized chemically intuitive monomer structures, the
Felix Bänsch +4 more
doaj +1 more source
Computational and Structural Biotechnology JournalLiposomes, nanoscale spherical structures composed of amphiphilic lipids, hold great promise for various pharmaceutical applications, especially as nanocarriers in targeted drug delivery, due to their biocompatibility, biodegradability, and low ...
Kamila Jarzynska +3 more
doaj +1 more source
Solved and Unsolved Problems of Chemoinformatics
Molecular Informatics, 2014 AbstractFrom humble beginnings in the Sixties chemoinformatics evolved into a scientific field of its own. Without the achievements of chemoinformatics the flood of information in chemistry would simply not be manageable and modern research in chemistry and related fields would be inconceivable.
openaire +2 more sources
Identification of Plk1 type II inhibitors by structure-based virtual screening [PDF]
, 2009 Protein kinases are targets for drug development. Dysregulation of kinase activity leads to various diseases, e.g. cancer, inflammation, diabetes. Human polo-like kinase 1 (Plk1), a serine/threonine kinase, is a cancer-relevant gene and a potential drug ...
G Schneider +7 more
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Molecular Similarity Approaches in Chemoinformatics: Early History and Literature Status [PDF]
, 2016 Computed measures of molecular similarity play an important role in many aspects of chemoinformatics, including similarity searching, database clustering and molecular diversity analysis.
Willett, P., Peter Willett
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