L-phenyta}anine methy] ester (Phe-OMe) as substrates was dene mainly in a water-organic one phase solvent system. The organic so]yent content used was less than the saturatien concentration in buffer. With organic solvents with high logP ya]ues, the enzymatic actiyity increased as the organic solyent content increased; but further increases in the organic solvent content decreased the enzymatic...

1. Proofs In this section we derive the proofs of all propositions in the main paper. Proposition 1. The AD entropy of the generalized distribution of y can be written as the sum of the negative log-likelihood of y and the AD entropy of the conditional distribution of the hidden variable given the output, Hα,β(Q y x ;w) = − logP (y|x,w) +Hα,β(P y x ;w). (1) Proof. The AD entropy of the generali...

SR protein-specific kinase-1 (SRPK-1) has been identified as a validated target for hepatitis B virus (HBV). A series of novel tricyclic quinoxaline derivatives was designed and synthesised as potential kinase inhibitory antiviral agents and was found to be active and selective for SRPK-1 kinase. Most of these novel compounds have drug-like properties according to experimentally determined LogP...

We select the Fast Fourier Transfrom (FFT) to demonstrate a methodology for deriving the optimal parallel algorithm according to predetermined performance metrics, within a computational model. Following the vector space framework for parallel permutations, we provide a speciication language to capture the algorithm, derive the optimal parallel FFT speciication, compute the arithmetic, memory, ...

electrode. The total (La(III)] was varied between 0.1 and 1.0 M, whilst the concentration of the CIO" ion was hold constant at 3 M by the addition of LiCIO . The data, which indicate a slight hydrolysis in the log h range -6.5 to -8.1, can be explained by assuming the f equilibria Las+ + HO LaOH+ + H+ logp =,= -10.1 + 0.1 (1) 2La+ + HsO LaOH1-+ + H1+ log plt = -9.95 0.1 (2) ; 5 9t -L ,(O ); + 9...

Given a family of sets S, where the sets in S admit k ‘degrees of freedom’, we prove that not all (k + 1)-dimensional posets are containment posets of sets in S. Our results depend on the following enumerative result of independent interest: Let P (n, k) denote the number of partially ordered sets on n labeled elements of dimension k. We show that logP (n, k) ∼ nk log n where k is fixed and n i...

Abstract N‐ or C‐methylation in natural and synthetic cyclic peptides can increase membrane permeability, but it remains unclear why this happens some cases not others. Here we compare three‐dimensional structures for from six families, including isomers differing only the location of an Cα‐methyl substituent. We show that a single methyl group increases permeability when connects expands hydro...

While there is a great deal of interest in methods aimed at explaining machine learning predictions chemical properties, it difficult to quantitatively benchmark such methods, especially for regression tasks. We show that the Crippen logP model (J. Chem. Inf. Comput. Sci. 1999, 39, 868) provides an excellent atomic attribution/heatmap approaches, if ground truth heatmaps can be adjusted reflect...

Let F be a k-uniform hypergraph on [n] where k − 1 is a power of some prime p and n ≥ n0(k). Our main result says that if |F | > ( n k−1 ) − logp n + k!kk , then there exists E0 ∈ F such that {E ∩ E0 : E ∈ F} contains all subsets of E0. This improves a longstanding bound of ( n k−1 ) due to Frankl and Pach [7].