Quantum Chemistry in a Box: Automating Process Chemistry Development Workflows

Project funded by Fundação para a Ciência e a Tecnologia, I.P. (FCT), grant 2024.05026.BDANA. Runs 2024-10-01 to 2028-09-30. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2026-07-23); national funding data, not CORDIS. Abstract given by the source: Given the trend for process automatization in the pharmaceutical industry, streamlining in silico models allows for cost reduction, improving efficiency, and advancing the design of formulations. To assess new chemical entities (NCEs) entering the pipeline of pharmaceutical companies, computational models predicting spectra, ADMET, or solubility properties (to name a few) rely on physicochemical descriptors which have limitations, especially when conformational and electronic features are important. In this scope, and despite their increased accuracy, quantum-chemical (QC)-based descriptors are rare since they were considered computationally demanding and hard to automatize. With faster and cheaper hardware, QC calculations are now attainable. Herein, we will pioneer the integration of QC methods into in silico workflows, developing automated pipelines of analysis of NCEs in the pharmaceutical industry context. By leveraging the predictive power of such models with QC descriptors, we shall overcome the traditional limitations in chemical analysis and prediction.

Original source.

Source: OpenAIRE Graph: projects of national funders, OpenAIRE, from the project data of Fundação para a Ciência e a Tecnologia, I.P. (FCT). Retrieved 2026-10-28. Licence: Creative Commons Attribution 4.0 (OpenAIRE Graph). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: Creative Commons Attribution 4.0 (CC BY 4.0).

AI-assisted summary: The project "Quantum Chemistry in a Box" is funded by FCT and runs from 2024-10-01 to 2028-09-30. It aims to integrate quantum-chemical methods into automated workflows for analyzing new chemical entities in the pharmaceutical industry. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.