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Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling and to invite the original authors to contribute their results, make them publicly available, share them with other users and to become members of the growing research community.
Springer Nature (opens in a new tab)

ChemCalc: A Building Block for Tomorrow's Chemical Infrastructure

This work presents three Web services related with mass spectrometry, namely isotopic distribution simulation, peptide fragmentation simulation, and molecular formula determination, taking advantage of modern HTML5 and JavaScript libraries (ChemDoodle and jQuery).
PubMed (opens in a new tab)

Beilstein Journal of Organic Chemistry Beilstein Journal of Organic Chemistry Beilstein Journal of Organic Chemistry Ecoscale, a Semi-quantitative Tool to Select an Organic Preparation Based on…

A novel post-synthesis analysis tool is presented which evaluates quality of the organic preparation based on yield, cost, safety, conditions and ease of workup/purification based on assigning a range of penalty points to these parameters.

Bioluminescent sensor proteins for point-of-care therapeutic drug monitoring.

Semisynthetic bioluminescent sensors are developed that permit precise measurements of drug concentrations in patient samples by spotting minimal volumes on paper and recording the signal using a simple point-and-shoot camera.
PubMed (opens in a new tab)

How Accurately Can We Predict the Melting Points of Drug-like Compounds?

It was found that compounds with reactive and unstable groups were overrepresented among outlying compounds, thus introducing experimental errors and encouraging future studies to develop better approaches to define the applicability domain of models.
PubMed (opens in a new tab)

Open Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos Arylpyrroles

One chemical subseries was found to exhibit oral activity but contained a labile ester that could not be replaced without loss of activity, and the original hit exhibited remarkable sensitivity to minor structural change.
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Switch peptides in statu nascendi: induction of conformational transitions relevant to degenerative diseases.

A novel concept for triggering conformational transitions, and thus changes in structure and function, in peptides with a switching element S provides intriguing perspectives for studying mol.…
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Aom2 S: a new Web-based application for DNA/RNA tandem mass spectrometry data interpretation.

A new open source tool for the analysis of HR-MS/MS data for modified DNA and RNA oligonucleotides that is fast, highly flexible and versatile allowing automatic precursor and product ion assignment in a comprehensive manner, including internal fragments and variable modification localization, with clear graphical representation of the results.
PubMed (opens in a new tab)

Making the collective knowledge of chemistry open and machine actionable

It is argued that a modular open-science platform for chemistry would be beneficial not only for data-mining studies but also, well beyond that, for the entire chemistry community.
Springer Nature (opens in a new tab)

Augmenting Research, Education, and Outreach with Client-Side Web Programming.

The evolution of computing and web technologies over the past decade has enabled the development of fully fledged scientific applications that run directly on web browsers and these 'web apps' are starting to revolutionize and democratize scientific research, education, and outreach.
PubMed (opens in a new tab)
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