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  1. Article ; Online: Novel Development of Predictive Feature Fingerprints to Identify Chemistry-Based Features for the Effective Drug Design of SARS-CoV‑2 Target Antagonists and Inhibitors Using Machine Learning

    Kelvin Cooper / Christopher Baddeley / Bernie French / Katherine Gibson / James Golden / Thiam Lee / Sadrach Pierre / Brent Weiss / Jason Yang

    ACS Omega, Vol 6, Iss 7, Pp 4857-

    2021  Volume 4877

    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2021-02-01T00:00:00Z
    Publisher American Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Book ; Online: Novel Development of Predictive Feature Fingerprints to Identify Chemistry-Based Features for Effective Drug Design of SARS-CoV-2 Target Antagonists and Inhibitors Using Machine Learning

    Kelvin Cooper / Christopher Baddeley / Bernie French / Katherine Gibson / James Golden / Thiam Lee / Sadrach Pierre / Brent Weiss / Jason Yang

    2020  

    Abstract: A unique approach to bioactivity and chemical data curation coupled with Random forest analyses has led to a series of target-specific and cross-validated Predictive Feature Fingerprints (PFF) that have high predictability across multiple therapeutic ... ...

    Abstract A unique approach to bioactivity and chemical data curation coupled with Random forest analyses has led to a series of target-specific and cross-validated Predictive Feature Fingerprints (PFF) that have high predictability across multiple therapeutic targets and disease stages involved in the SARS-CoV-2 induced COVID-19 pandemic, which include plasma kallikrein, HIV protease, NSP5, NSP12, JAK family and AT-1. The approach was highly accurate in determining the matched target for the different compound sets and suggests that the models could be used for virtual screening of target specific compound libraries. The curation-modeling process was successfully applied to a SARS-CoV-2 phenotypic screen and could be used for predictive bioactivity estimation and prioritization for clinical trial selection, virtual screening of drug libraries for repurposing of drug molecules, and analysis and direction of proprietary datasets.
    Keywords Drug Discovery and Drug Delivery Systems ; SARS-CoV-2 ; COVID-19 ; Artificial Intelligence ; QSAR modeling approaches ; Random Forest ; Cluster Analysis ; Plasma Kallikrein ; HIV protease ; NSP5 ; NSP12 ; JAK 1 ; JAK 2 ; JAK 3 ; Angiotensin II receptors ; covid19
    Publishing date 2020-10-29T06:02:04Z
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

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    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

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