In recent years the phenomenon of hepatic microsomal nonspecific binding of drugs has received considerable attention in this journal, as well as in others. There is general agreement on the need to correct kinetic constants (namely, Km and Ki values) for the fraction of drug concentration unbound (fuinc) to ensure optimal prediction of clearance and inhibition potential in vivo from in vitro h...

We study a random walk on Fp defined by Xn+1=1∕Xn+εn+1 if Xn≠0, and Xn+1=εn+1 Xn=0, where εn+1 are independent identically distributed. This can be seen as non-linear analogue of the Chung–Diaconis–Graham process. show that mixing time is order logp, answering question Chatterjee Diaconis.

Predicting the log of the partition coefficient P is a long-standing benchmark problem in Quantitative Structure-Activity Relationships (QSAR). In this paper we show that a relatively simple molecular representation (using 14 variables) can be combined with leading edge machine learning algorithms to predict logP on new compounds more accurately than existing benchmark algorithms which use comp...

In this study the relationship between choosing appropriate descriptors by genetic algorithm to the Polarizability (POL), Molar Refractivity (MR) and Octanol/water Partition Coefficient (LogP) of barbiturates is studied. The chemical structures of the molecules were optimized using ab initio 6-31G basis set method and Polak-Ribiere algorithm with conjugated gradient within HyperChem 8.0 environ...

In recent years the phenomenon of hepatic microsomal nonspecific binding of drugs has received considerable attention in this journal, as well as in others. There is general agreement on the need to correct kinetic constants (namely, Km and Ki values) for the fraction of drug concentration unbound (fuinc) to ensure optimal prediction of clearance and inhibition potential in vivo from in vitro h...

We give an explicit description of the law terminal value W additive martingales in a remarkable branching stable process. show that right tail probability decays exponentially fast and left follows ?logP(W<x)?12(logx)2 as x?0+. These are sharp contrast with results literature such Liu (2000, 2001) Buraczewski (2009). further is self-decomposable, therefore, possesses unimodal density. specify ...

The application of hardware-parameterized models to distributed systems can result in omission of key bottlenecks such as the full cost of inter-node communication in a shared memory cluster. However, inclusion in the model of message characteristics and complex memory hierarchies may result in impractical models. Nonetheless, the growing gap between memory and CPU performance combined with the...