The use of large descriptor pools in multilinear QSAR/QSPR approaches has recently been increasingly criticized for their sensitivity to "chance correlations". Statistical experiments substituting "real descriptor" pools by random numbers were stated to demonstrate such sensitivity. While contributing positively to the improvement of the QSAR/QSPR methodology, these approaches claim complete interchangeability between the molecular descriptors used in QSAR/QSPR models and random numbers. Here, we demonstrate that when used correctly the large molecular descriptor pools are (i) not comparable with random numbers and (ii) can give very helpful QSPR conclusions.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1021/ci8002073 | DOI Listing |
BMC Plant Biol
November 2024
International Institute of Tropical Agriculture (IITA), PMB 5320, Oyo Road, Ibadan, Oyo State, 200001, Nigeria.
J Sep Sci
August 2024
Department of Pharmacy, University of Oslo, Blindern, Norway.
This study investigated the capability of electromembrane extraction (EME) as a general technique for peptides, by extracting complex pools of peptides comprising in total of 5953 different substances, varying in size from seven to 16 amino acids. Electromembrane extraction was conducted from a sample adjusted to pH 3.0 and utilized a liquid membrane consisting of 2-nitrophenyl octyl ether and carvacrol (1:1 w/w), containing 2% (w/w) di(2-ethylhexyl) phosphate.
View Article and Find Full Text PDFJ Phys Chem A
December 2023
International Institute for Carbon-neutral Energy Research (WPI-I2CNER), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.
Cyclization and cycloreversion of organic compounds are fundamental kinetic processes in the design of functional molecules, molecular machines, nanoscale sensors, and switches in the field of molecular and nanoelectronics. We present a fully automatic computational platform for the design of a class of five- and six-membered ring lactones by optimizing the ring-opening reaction rate. Starting from a minimal initial parent set, our algorithm generates iteratively cascades of pools of candidate lactone derivatives where optimization and down-selection are performed without human supervision.
View Article and Find Full Text PDFUnlabelled: To unravel the plastid genome diversity among the cultivated groups of the pigeonpea germplasm, we characterized the SNP occurrence and distribution of 142 pigeonpea mini-core collections based on their reference-based assembly of the chloroplast genome. A total of 8921 SNPs were found, which were again filtered and finally 3871 non-synonymous SNPs were detected and used for diversity estimates. These 3871 SNPs were classified into 12 groups and were present in only 44 of the 125 genes, demonstrating the presence of a precise mechanism for maintaining the whole chloroplast genome throughout evolution.
View Article and Find Full Text PDFPLoS One
September 2023
Department of Agricultural and Environmental Sciences - Production, Landscape, Agroenergy (DISAA), University of Milan, Milan, Italy.
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!