This paper illustrates a novel technique based on FuTly Logic (FL) that allows both the prediction of pharmacological activity and the development of new compounds, showing a direction that is promising. The technique is based on the extraction of a fuzzy knowledge base. The paper gives two significant examples, which show that, by using the proposed technique, it is possible to predict the pha...

In a previous study we reported an efficient, accurate multiresolution solver for the Kohn-Sham self-consisitent field (KS-SCF) method for general polyatomic molecules. This study presents an efficient numerical algorithm to evalute Hartree-Fock (HF) exchange in the multiresolution SCF method to solve the HF equations. The algorithm employs fast integral convolution with the Poission kernel in ...

1. Should Brfinsted-Lowry's acid-base definitions be adopted or should the term acid-base balance be synonymous with the term electrolyte balance? 2. Are the relevant parameters pH, Pcoz and actual bicarbonate, or is it preferable to have a more direct measure for the accumulation of nonvolatile acid or base than the bicarbonate value, such as, for instance, standard bicarbonate, buffer base, o...

This overview paper summarizes the current status of the Lewis acid-base or generalized donor-acceptor concepts and their application to solubility theory and related problems in the fields of surface and colloid chemistry. Simple second-order perturbation theory is then used to evaluate the pros and cons of various empirical treatments or Lewis acid-base strengths currently found in the litera...

Schiff bases are the biologically privileged scaffolds in organic chemistry, commonly synthesized from the condensation reaction of carbonyl functional group with amines. Naturally occurring and synthetically prepared Schiff bases are active molecules with many pharmacological activities like antibacterial, anti-cancer, anti-fungal, anti-malarial, antioxidant and many more. This review article ...

The acid-base properties of oxides are well described by the surface complexation model, which superposes a thermodynamic description of acid-base reactions at the oxide surface with a double-layer model of the electrostatics at the solid-solution interface. So far, however, this model has not been extended to include the effects of permanent charges such as result, for example, from isomorphic...