Minimization by Random Search Techniques

Solis, Francisco J.; Wets, Roger J.-B.

doi:10.1287/moor.6.1.19

Cited by 1,450 publications

(780 citation statements)

References 7 publications

Supporting

Mentioning

744

Contrasting

Unclassified

Order By: Relevance

“…Essential hydrogen atoms, Kollman united atom type charges, and solvation parameters were added with the aid of AutoDock tools [16]. Affinity (grid) maps of 20 × 20 × 20-Å grid points and 0.375-Å spacing were generated using the Autogrid program [17]. AutoDock parameter set-and distance-dependent dielectric functions were used in the calculation of the van der Waals and the electrostatic terms, respectively.…”

Section: Docking Servermentioning

confidence: 99%

Design and synthesis of a new steroid-macrocyclic derivative with biological activity

et al. 2017

View full text Add to dashboard Cite

The aims of this study were to evaluate the positive inotropic effect of a new macrocyclic derivative (compound 11) and characterize the molecular mechanism involved in its biological activity. The first step was achieved by synthesis of a macrocyclic derivative involving a series of reactions for the preparation of several steroid derivatives such as (a) steroidpyrimidinone (3 and 4), (b) steroid-amino (5), (c) steroidimino (6), (d) ester-steroid (7 and 8), and (e) amido-steroid (9 and 10). Finally, 11 was prepared by removing the tertbutyldimethylsilane fragment of 10. The biological activity of compounds on perfusion pressure and vascular resistance was evaluated on isolated rat heart using the Langendorff model. The inotropic activity of 11 was evaluated in presence of prazosin, metoprolol, indomethacin, nifedipine, and flutamide to characterize its molecular mechanism. Theoretical experiments were carried out with a Docking model, to assess potential interactions of androgen receptor with 11. The results showed that only this macrocyclic derivative exerts changes on perfusion pressure and vascular resistance translated as the positive inotropic effect, and this effect was blocked with flutamide; these data indicate that the positive inotropic activity induced by this macrocyclic derivative was via androgen receptor activation. The theoretical results indicated that the interaction of the macrocyclic derivative with the androgen receptor involves several amino acid residues such as Leu 704 , Asn 705 , Met 780 , Cys 784 , Met 749 , Leu 762 , Phe 764 , Ser 778 , and Met 787 . In conclusion, all these data suggest that the positive inotropic activity of the macrocyclic derivative may depend on its chemical structure.

show abstract

Section: Docking Servermentioning

confidence: 99%

Design and synthesis of a new steroid-macrocyclic derivative with biological activity

et al. 2017

View full text Add to dashboard Cite

show abstract

“…The convergence of the algorithm stated above was established in the seminal work of Solis and Wets (1981). The crux of their work lies in the introduction of a conceptual algorithm which includes among others the above-mentioned algorithm.…”

Section: An Overview Of Random Search Techniquesmentioning

confidence: 99%

“…Observe that the essential supremum is tantamount to sup ft : lðD t Þ 40g, where lðÁÞ denotes the Lebesgue measure. This type of representation is actually preferred by Solis and Wets (1981).…”

Section: Preliminaries and Notationmentioning

confidence: 99%

“…The generality of the proposed method is enough to include the conceptual algorithm of Solis and Wets (1981) as a particular case, and we establish the convergence of our master method under a set of fairly mild assumptions. Just as a master key opens several locks, each of which also having its own key, the establishment of convergence of the master method allows us to reach the convergence of all the algorithms that it includes.…”

mentioning

confidence: 99%

“…This paper is structured as follows. In the next section some preliminary concepts are introduced, and in Section 3 we revisit the meta-approach of Solis and Wets (1981). The master method is introduced in Section 4, and its convergence is established in Section 5.…”

mentioning

confidence: 99%

See 2 more Smart Citations

A generalization of the Solis–Wets method

Carvalho

2012

Journal of Statistical Planning and Inference

View full text Add to dashboard Cite

a b s t r a c tIn this paper we focus on the application of global stochastic optimization methods to extremum estimators. We propose a general stochastic method-the master method -which includes several stochastic optimization algorithms as a particular case. The proposed method is sufficiently general to include the Solis-Wets method, the improving hit-and-run algorithm, and a stochastic version of the zigzag algorithm. A matrix formulation of the master method is presented and some specific results are given for the stochastic zigzag algorithm. Convergence of the proposed method is established under a mild set of conditions, and a simple regression model is used to illustrate the method.

show abstract

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

et al. 1998

View full text Add to dashboard Cite

A novel and robust automated docking method that predicts the bound conformations of flexible ligands to macromolecular targets has been developed and tested, in combination with a new scoring function that estimates the free energy change upon binding. Interestingly, this method applies a Lamarckian model of genetics, in which environmental adaptations of an individual's phenotype are reverse transcribed into its genotype and become Ž . heritable traits sic . We consider three search methods, Monte Carlo simulated annealing, a traditional genetic algorithm, and the Lamarckian genetic algorithm, and compare their performance in dockings of seven protein᎐ligand test systems having known three-dimensional structure. We show that both the traditional and Lamarckian genetic algorithms can handle ligands with more degrees of freedom than the simulated annealing method used in earlier versions of AUTODOCK, and that the Lamarckian genetic algorithm is the most efficient, reliable, and successful of the three. The empirical free energy function was calibrated using a set of 30 structurally known protein᎐ligand complexes with experimentally determined binding constants. Linear regression analysis of the observed binding constants in terms of a wide variety of structure-derived molecular properties was performed. The final model had a residual standard y1 Ž y1 . error of 9.11 kJ mol 2.177 kcal mol and was chosen as the new energy

show abstract

Minimization by Random Search Techniques

Cited by 1,450 publications

References 7 publications

Design and synthesis of a new steroid-macrocyclic derivative with biological activity

Design and synthesis of a new steroid-macrocyclic derivative with biological activity

A generalization of the Solis–Wets method

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

Contact Info

Product

Resources

About