Journal Article10.1016/S1359-6446(99)01451-8
Computational methods for the prediction of 'drug-likeness'
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TL;DR: The authors examine the growing role that is being played by computational methods in this filtering process, with a particular focus on the prediction of intestinal absorption and blood-brain barrier penetration.
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About: This article is published in Drug Discovery Today. The article was published on 01 Feb 2000. The article focuses on the topics: Intestinal absorption.
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Citations
Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of Drug transport properties
TL;DR: The method, termed topological PSA (TPSA), provides results which are practically identical with the 3D PSA, while the computation speed is 2-3 orders of magnitude faster and may be used for fast bioavailability screening of virtual libraries having millions of molecules.
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Prediction of drug absorption using multivariate statistics.
TL;DR: Literature data on compounds both well- and poorly-absorbed in humans were used to build a statistical pattern recognition model of passive intestinal absorption, selecting PSA and AlogP98 as descriptors based on consideration of the physical processes involved in membrane permeability and the interrelationships and redundancies between available descriptors.
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Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
Peter Ertl,Ansgar Schuffenhauer +1 more
TL;DR: This method uses historical synthetic knowledge obtained by analyzing information from millions of already synthesized chemicals and considers also molecule complexity, which is sufficiently fast and provides results consistent with estimation of ease of synthesis by experienced medicinal chemists.
High throughput artificial membrane permeability assay for blood-brain barrier
TL;DR: A modification of the parallel artificial membrane permeation assay (PAMPA), developed with 30 structurally diverse commercial drugs and validated with 14 Wyeth Research compounds, has the advantages of predicting passive blood-brain barrier penetration with high success, high throughput, low cost, and reproducibility.
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References
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
TL;DR: Experimental and computational approaches to estimate solubility and permeability in discovery and development settings are described in this article, where the rule of 5 is used to predict poor absorption or permeability when there are more than 5 H-bond donors, 10 Hbond acceptors, and the calculated Log P (CLogP) is greater than 5 (or MlogP > 415).
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SMILES, a chemical language and information system. 1. introduction to methodology and encoding rules
TL;DR: This chapter discusses the construction of Benzenoid and Coronoid Hydrocarbons through the stages of enumeration, classification, and topological properties in a number of computers used for this purpose.
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A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases.
TL;DR: The effective range of physicochemical properties presented here can be used in the design of drug-like combinatorial libraries as well as in developing a more efficient corporate medicinal chemistry library.
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MDCK (Madin-Darby canine kidney) cells : a tool for membrane permeability screening
Jennifer D. Irvine,Lori Takahashi,Karen Lockhart,Jonathan Cheong,John W. Tolan,Harold E. Selick,J. Russell Grove +6 more
TL;DR: Investigation of MDCK (Madin-Darby canine kidney) cells as a possible tool for assessing the membrane permeability properties of early drug discovery compounds indicates that M DCK cells may be a useful tool for rapid membrane permeable screening.
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Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans
TL;DR: The results indicate that PS Ad can be used to differentiate poorly absorbed drugs at an early stage of the drug discovery process.
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