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Scoring ligand efficiency

100%

Polanski J. , Duszkiewicz R. , Pedrys A. , Gasteiger J.

Acta Poloniae Pharmaceutica - Drug Research

2019

tom 76

nr 4

761-768

Ligand efficiency (LE) is a molecular descriptor that probes the ratio of potency vs. heavy atom count (HAC). As an estimator of drug candidates, LE emphasizes a low heavy atom count more than potency. The objective was to design a novel transform where potency and the HAC would be balanced more evenly. A series of novel descriptors SCORE was defined to evaluate the co-influence of potency and the HAC. In particular, the product ligand efficiency (PLE) was designed and tested using the data of the ChEMBL, PubChem as well as the selected series of drugs and drug-fragments.

RP-HPLC determination of lipophilicity in series of quinoline derivatives

75%

Musiol R. , Jampilek J. , Podeszwa B. , Finster J. , Tabak D. , Dohnal J. , Polanski J.

Open Chemistry

2009

tom 7

nr 3

586-597

In the present paper we describe results on the synthesis and lipophilicity determination of a series of biologically active compounds based on their heterocyclic structure. For synthesis of styrylquinoline-based compounds we applied microwave irradiation and solid phase techniques. The correlation between RP-HPLC retention parameter log k (the logarithm of retention factor k) and log P data calculated in various ways is discussed, as well as, the relationships between the lipophilicity and the chemical structure of the studied compounds. [...]