4 papers · ranked by Valyu relevance
Murat Cihan Sorkun, Dajt Mullaj, J. M. Vianney A. Koelman, Süleyman Er
Visualizing chemical spaces streamlines the analysis of molecular datasets by reducing the information to human perception level, hence it forms an integral piece of molecular engineering, including chemical library design, high-throughput screening, diversity analysis, and outlier detection. We present here ChemPlot…
José L. Medina-Franco, Ana L. Chávez-Hernández, Edgar López-López, Fernanda I. Saldívar-González
Technological advances and practical applications of the chemical space concept in drug discovery, natural product research, and other research areas have attracted the scientific community´s attention. The large- and ultra-large chemical spaces are associated not only with the significant increase in the number of…
Fernanda I. Saldívar-González, José L. Medina-Franco
Chemical space is a powerful, general, and practical conceptual framework in drug discovery and other areas in chemistry that addresses the diversity of molecules and it has various applications. Moreover, chemical space is a cornerstone of chemoinformatics as a scientific discipline. In response to the increase in the…
Authors not listed
Accelerating computational materials science relies not only on hardware advances but also on software that increases the ease of working with the relevant abstractions. Creation and manipulation of crystal structures is a part of many routine materials science workflows. In this work, we demonstrate how fine tuning…