MolFinder: an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using SMILES.

Here, we introduce a new molecule optimization method, MolFinder, based on an efficient global optimization algorithm, the conformational space annealing algorithm, and the SMILES representation. MolFinder finds diverse molecules with desired properties efficiently without any training and a large molecular database. Compared with recently proposed reinforcement-learning-based molecule optimization algorithms, MolFinder consistently outperforms in terms of both the optimization of a given target property and the generation of a set of diverse and novel molecules.

Controlling pore structure and conductivity in graphene nanosheet films through partial thermal exfoliation.

Thermal exfoliation is an efficient and scalable method for the production of graphene nanosheets or nanoplatelets, which are typically re-assembled or blended to form new macroscopic "graphene-based materials". Thermal exfoliation can be applied to these macroscopic graphene-based materials after casting to create internal porosity, but this process variant has not been widely studied, and can easily lead to destruction of the physical form of the original cast body. Here we explore how the partial thermal exfoliation of graphene oxide (GO) multilayer nanosheet films can be used to control pore structure and electrical conductivity of planar, textured, and confined GO films.

AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks.

Accurate prediction of the binding affinity of a protein-ligand complex is essential for efficient and successful rational drug design. Therefore, many binding affinity prediction methods have been developed. In recent years, since deep learning technology has become powerful, it is also implemented to predict affinity.

Anti-osteoclastic effect of caffeic acid phenethyl ester in murine macrophages depends upon the suppression of superoxide anion production through the prevention of an active-Nox1 complex formation.

This study investigated the anti-osteoclastic effect of caffeic acid phenethyl ester (CAPE) through suppression of Nox1-mediated superoxide anions production. The multi-nucleated cells were counted and followed by measuring their tartrate-resistant acid phosphatase (TRAP) activity. The superoxide anion production was determined by using fluorescent probe dihydroethidium (DHE).

Bifacial CdS/CdTe thin-film solar cells using a transparent silver nanowire/indium tin oxide back contact.

A hybrid silver nanowires (AgNWs)/indium tin oxide (ITO) contact was used as a transparent back-electrode to fabricate a bifacial CdS/CdTe thin-film solar cell. The photovoltaic properties of the bifacial CdS/CdTe thin-film solar cell were investigated under front and back illumination conditions. The hybrid AgNWs/ITO back contact changed the average conversion efficiency from 0.