This paper proposes an active search method aimed at finding objects with optimal or near-optimal y-property values, on the basis of x-variables obtained by indirect, less costly methods. The proposed method progresses in a sequential manner, starting from a small subset of objects with known y-values. At each iteration, the K-nearest neighbour regression technique is employed to obtain estimates ŷ for the objects with unknown y-values. The object with best ŷ value is then subjected to a direct analysis procedure for evaluation of the y-property. Examples are presented with simulated data, as well as actual quantitative structure-activity relationship (QSAR) and near-infrared (NIR) spectrometry datasets. The QSAR and NIR case studies involve the search for maximal antidepressant activity in a set of arylpiperazine compounds and maximal pulp yield in a set of eucalyptus wood samples, respectively. In all these cases, the active search yielded results closer to the maximal y-value compared to the classical Kennard-Stone algorithm for object selection.

The aim of this article is to provide the understanding of the chemical world that underlies everything around us by introducing basic chemical concepts and their everyday applications. The specific topics presented were selected according to their relevance and their ability to be presented as an exhibition. This format is based on the visual effects that help the public to see abstract descriptions in a concrete form. In addition, a soundtrack is used to stimulate the affective intelligence and relax the public. According to the results obtained here, we can conclude that chemical demonstrations, combined with music, help the presentation of scientific topics and motivate and facilitate the "chemistry communication".

This paper aims to discuss and reflect about the use of computers in the teaching of Quantum Chemistry. A course on Computational Quantum Chemistry concentrating on Medicinal Chemistry projects was developed for undergraduate and graduate students. The results showed that students got more motivated and involved when there is an articulation between theory and practice. This work presents an alternative way to teach Theoretical Chemistry using projects.