Recently, 1D NMR and IR spectra have been proposed as descriptors containing 3D information. And, as such, said to be suitable for making QSAR and QSPR models where 3D molecular geometries matter, for example, in binding affinities. This paper presents a study on the predictive power of 1D NMR spectra-based QSPR models using simulated proton and carbon 1D NMR spectra. It shows that the spectra-...

MODELING OF FLEXIBLE DRUG-LIKE MOLECULES: QSAR OF GBR 12909 ANALOG DAT/SERT SELECTIVITY by Kathleen Mary Gilbert The dopamine reuptake inhibitor GBR 12909 and related dialkyl piperazine and piperidine analogs have been studied as agonist substitution therapies acting on the dopamine transporter (DAT) to treat cocaine addiction. Undesirable binding to the serotonin transporter (SERT) can vary gr...

The classical method of quantitative structure-activity relationships (QSAR) is enriched using non-linear models, as Thom's polynomials allow either uni- or bi-variate structural parameters. In this context, catastrophe QSAR algorithms are applied to the anti-HIV-1 activity of pyridinone derivatives. This requires calculation of the so-called relative statistical power and of its minimum princi...

Comparative Molecular Field Analysis (CoMFA) is a mainstream and down-to-earth 3D QSAR technique in the coverage of drug discovery and development. Even though CoMFA is remarkable for high predictive capacity, the intrinsic data-dependent characteristic still makes this methodology certainly be handicapped by noise. It's well known that the default settings in CoMFA can bring about predictive Q...

A new method of rapid pharmacophore fingerprinting (PharmPrint method) has been developed. A basis set of 10,549 three-point pharmacophores has been constructed by enumerating several distance ranges and pharmacophoric features. Software has been developed to assign pharmacophoric types to atoms in chemical structures, generate multiple conformations, and construct the binary fingerprint accord...