Cheminformatics and Computational Metabolomics

Cheminformatics and Computational Metabolomics

Friedrich-Schiller-University, Jena, Germany

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MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry

6 Mar,2023 Kohulan Rajan

Our recent paper, MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry, published in the Journal of Cheminformatics, …

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Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C10E4/water mixture with lamellar bilayer formation

21 Feb,2023 Kohulan Rajan

For each mesoscopic dissipative particle dynamics simulation deliberate choices must be made regarding adequate molecular particle decompositions, isotropic particle–particle repulsions …

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Open data and algorithms for open science in AI-driven molecular informatics

21 Feb,2023 Kohulan Rajan

Recent years have seen a steep increase in the development of deep learning and artificial intelligence-based molecular informatics, and it …

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Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data

6 Feb,2023 Kohulan Rajan

The structure elucidation of organic molecules through 1D and 2D nuclear magnetic resonance (NMR) data analysis is a potentially challenging, …

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MORTAR: a rich client application for in silico molecule fragmentation

3 Jan,2023 Kohulan Rajan

Our new article published today in the Journal of Cheminformatics talks about an open software project that supports workflows of …

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Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)

10 Nov,2022 Kohulan Rajan

Our new article published today in the Journal of Cheminformatics talks about a new Java library called Scaffold Generator. Scaffold …

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DECIMER gets featured in Digital Discovery journal

20 May,2022 Kohulan Rajan
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DECIMER.ai released

20 May,2022 Kohulan Rajan

As a further step toward automating the chemical literature mining process, We have relaunched our web application on https://decimer.ai! DECIMER is …

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Surge: a fast open-source chemical graph generator

23 Apr,2022 Kohulan Rajan

Our new article published today in the Journal of Cheminformatics reports on the development of surge, a chemical structure generator …

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Performance of chemical structure string representations for chemical image recognition using transformers

2 Feb,2022 Kohulan Rajan

Our new article published in the Journal of Digital Discovery describes the importance and the improvements one can achieve when …

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News

  • MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry
  • Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C10E4/water mixture with lamellar bilayer formation
  • Open data and algorithms for open science in AI-driven molecular informatics
  • Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data
  • MORTAR: a rich client application for in silico molecule fragmentation

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