Results 11 to 20 of about 14,133 (217)

Cheminformatics Microservice: unifying access to open cheminformatics toolkits [PDF]

Journal of Cheminformatics, 2023
In recent years, cheminformatics has experienced significant advancements through the development of new open-source software tools based on various cheminformatics programming toolkits.
Venkata Chandrasekhar, Nisha Sharma, Jonas Schaub, Christoph Steinbeck, Kohulan Rajan   +4 more
doaj   +7 more sources

Cheminformatics Microservice V3: a web portal for chemical structure manipulation and analysis [PDF]

Journal of Cheminformatics
The widespread adoption of open-source cheminformatics toolkits remains constrained by technical implementation barriers, including complex installation procedures, dependency management, and integration challenges.
Kohulan Rajan, Venkata Chandrasekhar, Nisha Sharma, Sri Ram Sagar Kanakam, Felix Baensch, Christoph Steinbeck   +5 more
doaj   +3 more sources

Open-Source Software Development in Cheminformatics: A Qualitative Analysis of Rationales

Applied Sciences (Switzerland), 2023
This qualitative research explored the rationales of open-source development in cheminformatics. The objective was to promote open science by mapping out and categorizing the reasons why open-source development is being carried out.
José Hernández-Ramos, Lizethly Cáceres-Jensen, Jorge Rodríguez-Becerra   +2 more
exaly   +3 more sources

CPSign - Conformal Prediction for Cheminformatics Modeling

Journal of Cheminformatics, 2023
Abstract Conformal prediction has seen many applications in pharmaceutical science, being able to calibrate outputs of machine learning models and producing valid prediction intervals. We here present the open source software CPSign that is a complete implementation of conformal prediction for cheminformatics modeling. CPSign implements
Staffan Arvidsson McShane, Ulf Norinder, Jonathan Alvarsson, Ernst Ahlberg, Lars Carlsson, Ola Spjuth   +5 more
openaire   +7 more sources

Of possible cheminformatics futures

Journal of Computer-Aided Molecular Design, 2011
For over a decade, cheminformatics has contributed to a wide array of scientific tasks from analytical chemistry and biochemistry to pharmacology and drug discovery; and although its contributions to decision making are recognized, the challenge is how it would contribute to faster development of novel, better products.
Oprea, Tudor I.; Taboureau, Olivier; Bologa, Cristian G.   +3 more
openaire   +3 more sources

LIDeB Tools: A Latin American Resource of Freely Available, Open-Source Cheminformatics Apps

Artificial Intelligence in the Life Sciences, 2022
Cheminformatics is the chemical field that deals with the storage, retrieval, analysis and manipulation of an increasing volume of available chemical data, and it plays a fundamental role in the fields of drug discovery, biology, chemistry, and ...
Carolina Leticia Bellera, Lucas Nicolás Alberca, Santiago Rodríguez   +2 more
exaly   +3 more sources

Chembench: a cheminformatics workbench [PDF]

Bioinformatics, 2010
Abstract Motivation: Advances in the field of cheminformatics have been hindered by a lack of freely available tools. We have created Chembench, a publicly available cheminformatics portal for analyzing experimental chemical structure–activity data. Chembench provides a broad range of tools for data visualization and embeds a rigorous
Theo Walker, Christopher M. Grulke, Diane Pozefsky, Alexander Tropsha   +3 more
openaire   +4 more sources

Data curation in cheminformatics: importance and implementation [PDF]

Journal of Cheminformatics
Data curation is a fundamental yet often underappreciated aspect of cheminformatics and computational drug discovery. Large public and proprietary databases now provide vast amounts of chemical structure, physicochemical, absorption, distribution ...
Tsuyoshi Esaki, Kazuyoshi Ikeda
doaj   +2 more sources

KNIME-CDK: Workflow-driven cheminformatics [PDF]

BMC Bioinformatics, 2013
Cheminformaticians have to routinely process and analyse libraries of small molecules. Among other things, that includes the standardization of molecules, calculation of various descriptors, visualisation of molecular structures, and downstream analysis.
Stephan Beisken, Thorsten Meinl, Bernd Wiswedel, Luis F. de Figueiredo, Michael R. Berthold, Christoph Steinbeck   +5 more
openaire   +6 more sources

Learning cheminformatics [PDF]

Journal of Cheminformatics, 2020
Rajarshi Guha, Egon Willighagen
doaj   +3 more sources