Design of N-11-Azaartemisinins Potentially Active against Plasmodium falciparum by Combined Molecular Electrostatic Potential, Ligand-Receptor Interaction and Models Built with Supervised Machine Learning Methods

N-11-azaartemisinins potentially active against Plasmodium falciparum are designed by combining molecular electrostatic potential (MEP), ligand-receptor interaction, and models built with supervised machine learning methods (PCA, HCA, KNN, SIMCA, and SDA). The optimization of molecular structures was performed using the B3LYP/6-31G* approach. MEP maps and ligand-receptor interactions were used to investigate key structural features required for biological activities and likely interactions between N-11-azaartemisinins and heme, respectively. The supervised machine learning methods allowed the separation of the investigated compounds into two classes: cha and cla, with the properties εLUMO+1 (one level above lowest unoccupied molecular orbital energy), d(C6-C5) (distance between C6 and C5 atoms in ligands), and TSA (total surface area) responsible for the classification. The insights extracted from the investigation developed and the chemical intuition enabled the design of sixteen new N-11-azaartemisinins (prediction set), moreover, models built with supervised machine learning methods were applied to this prediction set. The result of this application showed twelve new promising N-11-azaartemisinins for synthesis and biological evaluation.

Complementary memtransistors for neuromorphic computing: How, what and why

Memtransistors in which the source-drain channel conductance can be nonvolatilely manipulated through the gate signals have emerged as promising components for implementing neuromorphic computing.On the other side,it is known that the complementary metal-oxide-semiconductor(CMOS)field effect transistors have played the fundamental role in the modern integrated circuit technology.Therefore,will complementary memtransistors(CMT)also play such a role in the future neuromorphic circuits and chips?In this review,various types of materials and physical mechanisms for constructing CMT(how)are inspected with their merits and need-to-address challenges discussed.Then the unique properties(what)and poten-tial applications of CMT in different learning algorithms/scenarios of spiking neural networks(why)are reviewed,including super-vised rule,reinforcement one,dynamic vision with in-sensor computing,etc.Through exploiting the complementary structure-related novel functions,significant reduction of hardware consuming,enhancement of energy/efficiency ratio and other advan-tages have been gained,illustrating the alluring prospect of design technology co-optimization(DTCO)of CMT towards neuro-morphic computing.