Essays about: "QSAR"

Showing result 6 - 8 of 8 essays containing the word QSAR.

  1. 6. Training Machine Learning-based QSAR models with Conformal Prediction on Experimental Data from DNA-Encoded Chemical Libraries

    University essay from Uppsala universitet/Institutionen för farmaceutisk biovetenskap

    Author : Gökçe Geylan; [2021]
    Keywords : Machine Learning; DNA-Encoded Chemical Library; Support Vector Machine; Random Forest; Conformal Prediction; QSAR;

    Abstract : DNA-encoded chemical libraries (DEL) allows an exhaustive chemical space sampling with a large-scale data consisting of compounds produced through combinatorial synthesis. This novel technology was utilized in the early drug discovery stages for robust hit identification and lead optimization. READ MORE

  3. 7. Building predictive unbound brain-to-plasma concentration ratio (Kp,uu,brain) models

    University essay from Lunds universitet/Examensarbeten i bioinformatik

    Author : Srinidhi Varadharajan; [2014]
    Keywords : Biology and Life Sciences;

    Abstract : Abstract The blood-brain barrier (BBB) constitutes a dynamic membrane primarily evolved to protect the brain from exposure to harmful xenobiotics. The distribution of synthesized drugs across the blood-brain barrier (BBB) is a vital parameter to consider in drug discovery projects involving a central nervous system (CNS) target, since the molecules should be capable of crossing the major hurdle, BBB. READ MORE

  4. 8. The impact of algal toxicity on life-cycle impact assessment of plastic additives and the potential of using QSAR predictions to fill the algae data gap

    University essay from Lunds universitet/Miljövetenskaplig utbildning

    Author : Julia Grönholdt Palm; [2014]
    Keywords : LCIA; Impact assessment; QSAR; LCA; algae; plastic; additives; screening; Earth and Environmental Sciences;

    Abstract : Purpose There is a need to find a quick way to assess the impacts of the growing amount of globally manufactured and emitted chemical substances. This paper evaluates the use of Quantitative Structure Activity Relationships (QSAR) for predicting environmental effects of plastic additives in Life Cycle Impact Assessment (LCIA). READ MORE