Conformational analysis: a new approach by means of chemometrics

Aline Thaís Bruni¹, Vitor B P Leite, Márcia M C Ferreira

¹Instituto de Química, Universidade Estadual de Campinas UNICAMP, SP, Brazil.

|April 3, 2002

Abstract:

In conformational analysis, the systematic search method completely maps the space but suffers from the combinatorial explosion problem because the number of conformations increases exponentially with the number of free rotation angles. This study introduces a new methodology of conformational analysis that controls the combinatorial explosion. It is based on a dimensional reduction of the system through the use of principal component analysis. The results are exactly the same as those obtained for the complete search but, in this case, the number of conformations increases only quadratically with the number of free rotation angles. The method is applied to a series of three drugs: omeprazole, pantoprazole, lansoprazole-benzimidazoles that suppress gastric-acid secretion by means of H+, K+-ATPase enzyme inhibition.

Related Experiment Videos

Conformational analysis: a new approach by means of chemometrics

Related Concept Videos

Probing Charge-Controlled Inter-Domain Flexibility: Integrating Experimental and Coarse-Grained Approaches.

Disentangling Intrachain Folding from Interchain Assembly through Multidimensional Visualization.

Towards analytical standards for new psychoactive substances: The contribution of computational chemistry and statistical methods.

Computational Evaluation of the Use of Fluorescein Isothiocyanate as a Preliminary Test for Amphetamines and Cathinones.

Critical Role of Mg2+ Ions in RNA Folding Transitions: Anchoring the A-Minor Twist in the SAM-II Riboswitch.

Gunshot entrance recognition by artificial intelligence using computer vision.

Computational Design and Theoretical Evaluation of Novel Heterocyclic Energetic Materials Based on 5-H-Imidazo-[4,5-c]-Pyridazine and 1,2,4-Triazolo-[4,3-a]-Pyrazine Scaffolds.

Precursor Design Principles for Area-Selective Atomic Layer Deposition of Alumina: Quantifying the Role of Lewis Acidity, Steric Repulsion, and Dimerization in Surface Adsorption.

A Fast and Parallelized Procedure for Checking Molecular Dynamics 3D Structure.

Theoretical Investigation on Pyrene-Based Self-Assembled Molecules Toward Efficient Interface Performance of Perovskite/Transparent Electrode.

Data Compression of the D1200 Suite: Achieving the Optimal Balance Between Size and Accuracy with the Diet-D200 Subset.

PARSEC.py: A Python-Based Real-Space Kohn-Sham Density Functional Theory Code Accelerated by Machine Learned Charge Density.

Deep learning of position-dependent diffusivity from umbrella sampling molecular dynamics simulations.

Global descriptors informed learning for organic melting-point prediction.

Kinesthetic Learning: A New 3D Printed Model to Teach Primer Design and PCR Concepts in the Biochemistry Laboratory.

End-to-End Differentiable Learning of a Single Functional for DFT and Linear-Response TDDFT.

Learning the reaction coordinate: collective variables from physical intuition to generative models.

Probing the conformations of lactic acid in aqueous solution through methine CH stretching vibrations: a Raman and MP2 study.

Related Experiment Videos

Conformational analysis: a new approach by means of chemometrics

Abstract:

Related Concept Videos

Related Articles