Alexander A. Oliferenko

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Molecular field topology analysis, scaffold hopping, and molecular docking were used as complementary computational tools for the design of repellents for Aedes aegypti, the insect vector for yellow fever, chikungunya, and dengue fever. A large number of analogues were evaluated by virtual screening with Glide molecular docking software. This produced(More)
Two fast empirical charge models, Kirchhoff Charge Model (KCM) and Dynamic Electronegativity Relaxation (DENR), had been developed in our laboratory previously for widespread use in drug design research. Both models are based on the electronegativity relaxation principle (Adv. Quantum Chem. 2006, 51, 139-156) and parameterized against ab initio(More)
An improved strategy of quantitative structure-property relationship (QSPR) studies of diverse and inhomogeneous organic datasets has been proposed. A molecular connectivity term was successively corrected for different structural features encoded in fragmental descriptors. The so-called solvation index 1chis (a weighted Randic index) was used as a(More)
This paper presents a computational approach to the deliberate design of improved host architectures. The approach, which involves the use of computer-aided design software, is illustrated by application to cation hosts containing multiple aliphatic ether oxygen binding sites. De novo molecule building software, HostDesigner, is interfaced with molecular(More)
Quantitative structure-activity relationships (QSAR) for HIV-1 protease inhibitory activity of substituted tetrahydropyrimidinones have been produced using CODESSA PRO methodology and software. The best four-parameter equation (R(2)(cv)=0.847) allowed us to reveal two main structural factors which are strongly correlated with the title activity: molecular(More)
As part of our general QSPR treatment of solubility (started in the preceding paper), we now present quantitative relationships between solvent structures and the solvation free energies of individual solutes. Solvation free energies of 80 diverse organic solutes are each modeled in a range from 15 to 82 solvents using our CODESSA PRO software. Significant(More)
The Kirchhoff charge model is a viable method of generating inexpensive and electrostatically reasonable atomic charges for molecular mechanical force fields. The charging method uses a computationally fast algorithm based on the principle of electronegativity relaxation. Parameters of the method, orbital electronegativities and hardnesses, are fitted to(More)
We present an extended QSPR modeling of solubilities of about 500 substances in series of up to 69 diverse solvents. The models are obtained with our new software package, CODESSA PRO, which is furnished with an advanced variable selection procedure and a large pool of theoretically derived molecular descriptors. The squared correlation coefficients and(More)
The partitioning of 29 small organic probes in a PEG-2000/(NH4)2SO4 biphasic system was investigated using a quantitative structure-property relationship (QSPR) approach. A three-descriptor equation with the squared correlation coefficient (R2) of 0.97 for the partition coefficient (log D) was obtained. All descriptors were derived solely from the chemical(More)
A focused dataset of previously synthesized and tested [1,2,4]-triazolo[1,5-a]pyridines and pyridine-3-carboxylates was studied by Molecular Field Topology Analysis (MFTA) to identify steric and electronic determinants of anti-inflammatory activity useful for the design and synthesis of new anti-inflammatory agents. Rational design based on the MFTA model(More)