Topological polar surface area

Of the physicochemical descriptors, lipophilicity (as described by clogP and Topological Polar Surface Area (TPSA) gave the strongest overall correlation to incidence of adverse in vivo outcomes, whether analyzed in terms of free or total drug threshold concentrations. In the case of free drug threshold analysis, a Random Forest statistical method indicated that there was a higher chance of a compound with TPSA <70... 

Topological polar surface area (H-bond donor /acceptor atoms) [26,27]... 

MW = molecular weight TPSA = topological polar surface area S.D. = standard deviation Min. = minimum Max. = maximum. 

We can also look at other literature datasets to gain an idea of how similar our compounds are to compounds for which QMPRPlus gives very good predictions. We have looked at four simple descriptors molecular weight, topological polar surface area [40], chemical complexity [41], and rotatable bond count, using John Bradshaw s... 

Roche datasets, (b) Cumulative topological polar surface area (A ) distributions of compounds in the Gasteiger [33] and Roche datasets, (c) Cumulative chemical complexity distributions of compounds in the Gasteiger [33] and Roche datasets, (d) Cumulative rotatable bond count distributions of compounds in the Gasteiger [33] and Roche datasets. 

Click on the Compute button to calculate physiochemical properties including the number of hydrogen bond acceptors and donors, XlogP (partition coefficient) values, molecular weights, number of rotatable bond, and the Topological Polar Surface Area (TPSA) of compounds. 

Calculated properties were restricted to ClogP <3, the number of rotatable bonds <5, the number of hydrogen bond acceptors (HBA) <4 and the number of hydrogen bond donors (HBD) between 1 and 3. The topological polar surface area (TPSA) was set to <70 A2. In addition, a special feature count excludes structures that are too functionalised (feature rich) or dull (absence of pharmacophoric interaction points). This feature count is the sum of HBA, HBD and the number of five-and six-membered aromatic rings and selection was restricted to fragments with a feature count in the range 4-7. 

TOxicity Prediction by Komputer-Assisted Technology Topological Polar Surface Area Toxic Substances Control Act... 

Topological Polar Surface Area (tPSA) and Blood-Brain-Barrier Permeability (Log BB)... 

Increased topological polar surface area (TPSA) [6] decreases hERG binding affinity. 

Quantitative structure-activity relationship Root mean square error Receiver-operating characteristic Recursive partitioning Support vector machine TOPological Substructural Molecular Design Topological polar surface area... 

The topological polar surface area (TPS A) is calculated according to the model proposed by Ertl [Ertl, Rohde et al, 2000, 2001 Ertl, 2008[, based on a —> group contribution method. 

Fig. 9.1-7 Example of principle component analysis comparison of synthetic drugs and natural products. A set of 20 synthetic drugs, including the top 10 best-sellers in 2004, and 20 natural products was analyzed for nine molecular descriptors molecular weight, hydrophobicity (X log P or C log P), hydrogen-bond donors, hydrogen-bond acceptors, rotatable bonds, topological polar surface area [43], stereogenic centers, nitrogen atoms, oxygen atoms. PCA was used to reduce the nine-dimensional vectors to two-dimensional vectors, which were then replotted as shown. The first principal component accounts for 55.1% of the original information and the first two...

Number of actives is given as A. Enrichment factors are calculated at the given percentage of the ranked database. Abbreviations sequence identity (seq. id.), data not available (NA), molecular weight (MW), topological polar surface area (TPSA), number of actives confirmed experimentally (A). Hit rate (given in %) was defined as the ratio ofAtothe number of compounds tested experimentally. 

Large-scale distributed computing of chemical properties has been carried out using ChemStar, wherein the Topological Polar Surface Area (TPSA) property of 18 million compounds was studied using Java Remote Method Invocation (JAVA RMI) [51],... 

MOE Chemical Computing Group Calculates over 600 molecular descriptors including topological indices, structural keys. E-state indices, physical properties (such as LogP, molecular weight and molar refractivity), topological polar surface area (TPSA) and CCG s VSA descriptors http //www.chem-comp.com/software-chem.htm... 

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