NDLI: Solubility Prediction by Recursive Partitioning

Content Provider	Springer Nature Link
Author	Xia, Xiaoyang Maliski, Edward Cheetham, Janet Poppe, Leszek
Copyright Year	2003
Abstract	Purpose. To build and test a computational model for predicting small molecule solubility, to improve the cost-effectiveness of the selection of vendor compounds suitable for nuclear magnetic resonance (NMR) screening. Methods. A simple recursive partitioning decision tree-based classification model was generated utilizing “off-the-shelf” commercial software from Accelrys Inc., with a training set of 1992 compounds based on a series of calculated topologic and physical properties. The predictive ability of the decision tree was then assessed by employing it to classify a test set of 2851 vendor compounds, and the classification was subsequently used to guide the purchase of 686 compounds for the purpose of NMR screening. Results. When the decision tree was used to guide purchasing, the percentage of “acceptable” compounds suitable for NMR screening doubled compared with the use of a simple cLogP cutoff, improving the successful selection rate from 25% to 50%. Conclusions. A simple recursive partitioning decision tree may successfully be used to improve cost-effectiveness by reducing the wastage associated with the unnecessary purchase of vendor compounds unsuitable for NMR screening because of insolubility.
Starting Page	1634
Ending Page	1640
Page Count	7
File Format	PDF
ISSN	07248741
Journal	Pharmaceutical Research
Volume Number	20
Issue Number	10
e-ISSN	1573904X
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2003-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Pharmacology/Toxicology Pharmacy Biochemistry Medical Law Biomedical Engineering
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology Molecular Medicine Pharmacology (medical) Biotechnology Pharmaceutical Science

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Prediction of Intestinal Drug Absorption Properties by Three-Dimensional Solubility Parameters

Computational Prediction of Drug Solubility in Lipid Based Formulation Excipients

PLGA Erosion: Solubility- or Diffusion-Controlled?

Experimental and Computational Screening Models for Prediction of Aqueous Drug Solubility

Early Prediction of Pharmaceutical Oxidation Pathways by Computational Chemistry and Forced Degradation

Computational Prediction of Drug Solubility in Fasted Simulated and Aspirated Human Intestinal Fluid

Estimation of Aqueous Solubility of Organic Compounds with QSPR Approach

Rebuttal Letter

Solubility Prediction by Recursive Partitioning

Similar Documents

Prediction of Intestinal Drug Absorption Properties by Three-Dimensional Solubility Parameters

Computational Prediction of Drug Solubility in Lipid Based Formulation Excipients

PLGA Erosion: Solubility- or Diffusion-Controlled?

Experimental and Computational Screening Models for Prediction of Aqueous Drug Solubility

Early Prediction of Pharmaceutical Oxidation Pathways by Computational Chemistry and Forced Degradation

Computational Prediction of Drug Solubility in Fasted Simulated and Aspirated Human Intestinal Fluid

Estimation of Aqueous Solubility of Organic Compounds with QSPR Approach

Rebuttal Letter

Solubility Prediction by Recursive Partitioning