Quantiative structure-activity relationship analysis of 1-[(2-Hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT) analogues with the use of random forest
- Resource Type
- Conference
- Authors
- Inthajak, Krit; Khamsemanan, Nirattaya; Nattee, Cholwich; Toochinda, Pisanu; Lawtrakul, Luckhana
- Source
- 2016 Second Asian Conference on Defence Technology (ACDT) Defence Technology (ACDT), 2016 Second Asian Conference on. :170-173 Jan, 2016
- Subject
- Aerospace
Communication, Networking and Broadcast Technologies
Computing and Processing
General Topics for Engineers
Nuclear Engineering
Robotics and Control Systems
Signal Processing and Analysis
Inhibitors
Radio frequency
HEPT
molecular descriptor
quantitative structure
activity relationship
random forest
- Language
A quantitative structure-activity relationship (QSAR) analysis on anti-HIV-1 analogue series of 1-[(2-Hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT) has been studied. 132 HEPT analogues were gathered along with the experimental data of log(1/EC50). Molecular descriptors were generated in order to reveal the numerical properties of HEPT analogues. Due to the immense amount of descriptors available, a random forest technique was used to indicate potential descriptors and make a prediction on the values of log(1/EC50). Out of 2,976 generated trees, the best tree has selected six descriptors with the highest r2 of 0.929 between the predicted log(1/EC50) and the actual log(1/EC50). Results indicated that descriptors involving the hydrophobicity of the functional group provide a major importance in relation to the effectiveness of HEPT's inhibition towards the human immunodeficiency virus type 1 reverse transcriptase.