ArticleACS medicinal chemistry letters2015
Design and Validation of FRESH, a Drug Discovery Paradigm Resting on Robust Chemical Synthesis.
Article in ACS medicinal chemistry letters, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Improving drug discovery with a hybrid deep generative model using reinforcement learning trained on a Bayesian docking approximation.Journal of computer-aided molecular design · 2023Article
- Accelerated Discovery of Potent Fusion Inhibitors for Respiratory Syncytial Virus.ACS infectious diseases · 2020Article
- Accelerated Discovery of Novel Ponatinib Analogs with Improved Properties for the Treatment of Parkinson's Disease.ACS medicinal chemistry letters · 2020Article
- Error Tolerance of Machine Learning Algorithms across Contemporary Biological Targets.Molecules (Basel, Switzerland) · 2019Article
- Development of CXCR4 modulators by virtual HTS of a novel amide-sulfamide compound library.European journal of medicinal chemistry · 2017Article
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Authors and funding
7 authors.
Funding
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Abstract
A method capable of identifying novel synthetic targets for small molecule lead optimization has been developed. The FRESH (FRagment-based Exploitation of modular Synthesis by vHTS) approach relies on a multistep synthetic route to a target series of compounds devised by a close collaboration between synthetic and computational chemists. It combines compound library generation, quantitative structure-acitvity relationship construction, fragment processing, virtual high throughput screening and display of results within the Pipeline Pilot framework. Outcomes enumerate tailored selection of novel synthetic targets with improved potency and optimized physical properties for an emerging compound series. To validate the application of FRESH, three retrospective case studies have been performed to pinpoint reported potent analogues. One prospective case study was performed to demonstrate that FRESH is able to capture additional potent analogues.
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