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.

binary logistic regression (blr) has been developed as non-linear models to establish quantitative structure- activity relationships (qsar) between structural descriptors and biochemical activity of carbonic anhydrase inhibitors. using a training set consisted of 21 compounds with known ki values, the model was trained and tested to solve two-class problems as active or inactive on the basis of...

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 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...

It is important to determine whether a candidate molecule is capable of penetrating the plasma-brain barrier indrug discovery and development. The aim of this paper is to establish a predictive model for plasma-brainbarrier penetration using simple descriptors The usefulness of the quantum chemical descriptors, calculated atthe level of the DFT and HE theories using 6-310* basis set for QSAR st...