QSAR World - Datasets

Datasets

All datasets in the following list have been manually curated and tested by our experts. Click here to read more about the methodology we follow to get datasets in their present form.

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List of QSAR World Datasets
1	Percentage Human Oral Availability Reference: Goodman & Gilman's The Pharmacological Basis of Therapeutics, 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023. Get Data Files

2	Urinary Excretion Reference: Goodman & Gilman's The Pharmacological Basis of Therapeutics, 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023. Get Data Files

3	Percentage Plasma Binding Reference: Goodman & Gilman's The Pharmacological Basis of Therapeutics, 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023. Get Data Files

4	Clearance (ml/min/kg) Reference: Goodman & Gilman's The Pharmacological Basis of Therapeutics, 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023. Get Data Files

5	Volume of Distribution Reference: Goodman & Gilman's The Pharmacological Basis of Therapeutics, 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023. Get Data Files

6	Half-life Reference: Goodman & Gilman's The Pharmacological Basis of Therapeutics, 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023. Get Data Files

7	Peak Time Reference: Goodman & Gilman's The Pharmacological Basis of Therapeutics, 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023. Get Data Files

8	Peak Concentration Reference: Goodman & Gilman's The Pharmacological Basis of Therapeutics, 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023. Get Data Files

9	Prediction of Human Volume of Distribution Values for Neutral and Basic Drugs. 2. Extended Data Set and Leave-Class-Out Statistics Get Paper \| Get Data Files

10	VLA-4 integrin antagonists Get All Four Papers \| Get Data Files

11	Prediction of intestinal absorption: comparative assessment of GASTROPLUS^TM and IDEA^TM Get Paper \| Get Data Files

12	Rate-limited steps of human oral absorption and QSAR studies Get Paper \| Get Data Files

13	ADME evaluation: 2. A computer model for the prediction of intestinal absorption in humans Get Paper \| Get Data Files

14	Theoretically-derived molecular descriptors important in human intestinal absorption Get Paper \| Get Data Files

15	Experimental and Computational Screening Models for the Prediction of Intestinal Drug Absorption Get Paper \| Get Data Files

16	MDCK (Madin-Darby Canine Kidney) cells: a Tool for Membrane Permeability Screening Get Paper \| Get Data Files

17	Quantitative Estimation of Drug Absorption in Humans for Passively Transported Compounds on the Basis of Their Physico-chemical Parameters Get Paper \| Get Data Files

18	Molecular Hashkeys: A Novel Method for Molecular Characterization and Its Application for Predicting Important Pharmaceutical Properties of Molecules Get Paper \| Get Data Files

19	Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption Get Paper \| Get Data Files

20	Toward minimalistic modeling of oral drug absorption Get Paper \| Get Data Files

21	Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure Get Paper \| Get Data Files

22	Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans Get Paper \| Get Data Files

23	Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties Get Paper \| Get Data Files

24	CODES/Neural Network Model: a Useful Tool for in Silico Prediction of Oral Absorption and Blood-Brain Barrier Permeability of Structurally Diverse Drugs Get Paper \| Get Data Files

25	Predicting Passive Intestinal Absorption Using A Single Parameter Get Paper \| Get Data Files

26	Physicochemical High Throughput Screening: Parallel Artificial Membrane Permeation Assay in the Description of Passive Absorption Processes Get Paper \| Get Data Files

27	Computational Prediction of Oral Drug Absorption Based on Absorption Rate Constants in Humans Get Paper \| Get Data Files

28	A General Model for Prediction of Caco-2 Cell Permeability Get Paper \| Get Data Files

29	In silico ADME Modeling 3: Computational Models to Predict Human Intestinal Absorption Using Sphere Exclusion and kNN QSAR Methods Get Paper \| Get Data Files

30	Drug Liposome Partitioning as a Tool for the Prediction of Human Passive Intestinal Absorption Get Paper \| Get Data Files

31	In vitro Permeability Across Caco-2 Cells (Colonic) Can Predict in vivo (Small Intestinal) Absorption in Man - Fact or Myth Get Paper \| Get Data Files

32	Correlating Partitioning and Caco-2 Cell Permeability of Structurally Diverse Small Molecular Weight Compounds Get Paper \| Get Data Files

33	A Novel Approach for Prediction of Intestinal Absorption of Drugs in Humans based on Hydrogen Bond Descriptors and Structural Similarity Get Paper \| Get Data Files

34	Functional Role of P-Glycoprotein in Limiting Intestinal Absorption of Drugs: Contribution of Passive Permeability to P-Glycoprotein Mediated Efflux Transport Get Paper \| Get Data Files

35	hERG binding specificity and binding site structure: evidence from a fragment-based evolutionary computing SAR study Get Paper \| Get Data Files

36	Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data Get Paper \| Get Data Files

37	An Accurate and Interpretable Bayesian Classification Model for Prediction of hERG Liability Get Paper \| Get Data Files

38	QT prolongation through hERG K+ channel blockade: Current knowledge and strategies for the early prediction during drug development Get Paper \| Get Data Files

39	*Correlation of Human Jejunal Permeability (in vivo) of Drugs with Experimentally and Theoretically Derived Parameters: A Multivariate Data Analysis Approach* Get Paper \| Get Data Files

40	Prediction of hERG potassium channel affinity by traditional and hologram QSAR methods Get Paper \| Get Data Files

41	Toward a Pharmacophore for Drugs Inducing the Long QT Syndrome: Insights from a CoMFA Study of hERG K+ Channel Blockers Get Paper \| Get Data Files

42	Insights for Human Ether-a-Go-Go-Related Gene Potassium Channel Inhibition Using Recursive Partitioning and Kohonen and Sammon Mapping Techniques Get Paper \| Get Data Files

43	Molecular Properties That Influence the Oral Bioavailability of Drug Candidates Get Paper \| Get Data Files

44	Quantitative Structure-Activity Relationship Studies on Inhibition of HERG Potassium Channels Get Paper \| Get Data Files

45	*Development and Evaluation of an in silico* Model for hERG Binding** Get Paper \| Get Data Files

46	Assessing the Reliability of a QSAR Model's Predictions Get Paper \| Get Data Files

47	Characterization of HERG potassium channel inhibition using CoMSiA 3D QSAR and homology modeling approaches Get Paper \| Get Data Files

48	A Mathematical Model for Prediction of Drug Molecule Diffusion Across the Blood-Brain Barrier Get Paper \| Get Data Files

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