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v2021 of ACD/Labs’ Spectrus and Percepta platform applications provide updates and new software features for its desktop and enterprise products Toronto, CANADA (September 21, 2021)—ACD/Labs, an informatics company that develops and commercializes software in support of R&D, today announced its annual updates across its Spectrus and Percepta platform applications. “The increasing degree of proximity-limited scientific research...

The organizations have combined their expertise in chemical synthesis, physicochemical property prediction, and software development to deliver a tool that will transform solvent selection in chemical research through artificial intelligence (AI). Basel, SWITZERLAND (October 13, 2025)—ACD/Labs, an informatics company that develops and commercializes software in support of R&D, and Covestro, a global leader in high-performance...

Version 2024 of Percepta delivers substantial expansions to the training sets and algorithms, improving prediction accuracy for pKa and logP calculators, and a range of ADME and toxicity endpoints. This update also increases coverage of chemical space occupied by new therapeutic modalities such as proteolysis targeting chimeras (PROTACs). Bracknell, UK (September 30, 2024)—ACD/Labs, an informatics...

V2016.1 of ACD/Spectrus and ACD/Labs Percepta delivers improved knowledge sharing and data-driven decision support for R&D organizations. Toronto, Canada (October 12, 2016)—ACD/Labs, an informatics company that develops and commercializes solutions in support of R&D, today announced new updates across its suite of informatics software products. Version 2016.1 delivers improved functionality to a broad range of...

The European Bioinformatics Institute (EMBL-EBI) has released version 20 of ChEMBL, the database of compound bioactivity data and drug targets. ChEMBL now incorporates the Hierarchical Editing Language for Macromolecules (HELM), the macromolecular representation standard recently released by the Pistoia Alliance.   Wilmington, DE, USA (February 3, 2015)—The European Bioinformatics Institute (EMBL-EBI) has released version 20...

New web-based technology facilitates ease of deployment and support for IT while continuing to deliver ACD/Labs’ industry leading physicochemical, ADME, and toxicity calculators to scientists Toronto, Canada (May 8, 2019)—ACD/Labs, an informatics company that is celebrating 25 years of providing chemical and analytical knowledge management solutions for R&D, announced the launch of a web-based application—Percepta...

Cloud-enabled Spectrus Manager JS—the next application in the Spectrus JS family—will help R&D organizations enable analytical data access to all scientists. Multi-technique, vendor agnostic data, uniformly assembled with chemical context, is now broadly accessible to scientists for decision-support and suitable for machine access (AI/ML applications). San Diego, CA (February 26, 2024)—ACD/Labs, an informatics company that...

Sesquiterpenoids are a class of compounds known to have complex structures, and due to the wide variability of these compounds, it is often challenging to determine the exact structure. Here we discuss the incorrect determination of the structure of Nordine, and later correction; as well as the elucidation of the correct structure using CASE.

Why pKa Values are Relevant to Scientists in Pharma/BioTech Many of the small molecules under investigation in pharmaceutical and biopharmaceutical labs are susceptible to ionization. While the composition of positively charged molecules (cations), negatively charged molecules (anions), and molecules with groups that are both positively and negatively charged (zwitterions) differs by therapeutic area and drug...