Permeability glycoprotein (Pgp) is an essential membrane-bound transporter that efficiently extracts compounds from a cell. As such, it is a critical determinant of the pharmacokinetic properties of drugs. Multidrug resistance in cancer is often associated with overexpression of Pgp, which increases the efflux of chemotherapeutic agents from the cell. This, in turn, may prevent an effective tre...

Chemical liabilities, such as adverse effects and toxicity, play a significant role in modern drug discovery process. In silico assessment of chemical liabilities is an important step aimed to reduce costs and animal testing by complementing or replacing in vitro and in vivo experiments. Herein, we propose an approach combining several classification and chemography methods to be able to predic...

We next describe recent work on monotone input/output systems (“MIOS” from now on). Monotone i/o systems originated in the analysis of mitogen-activated protein kinase cascades and other cell signaling networks, but later proved useful in the study of a broad variety of other biological models. Their surprising breath of applicability notwithstanding, of course MIOS constitute a restricted clas...

BACKGROUND The virtual screening of large compound databases is an important application of structural-activity relationship models. Due to the high structural diversity of these data sets, it is impossible for machine learning based QSAR models, which rely on a specific training set, to give reliable results for all compounds. Thus, it is important to consider the subset of the chemical space ...

The A-Translation enables us to unravel the computational information in classical proofs, by first transforming them into constructive ones, however at the cost of introducing redundancies in the extracted code. This is due to the fact that all negations inserted during translation are replaced by the computationally relevant form of the goal. In this thesis we are concerned with eliminating s...

Insubria QSPR PaDEL-Descriptor model for Melting Point prediction of Polybrominated Diphenyl Ethers. 1.2.Other related models: E. Papa, S. Kovarich, P. Gramatica, 2009, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers, QSAR & Comb.Sci. 28, 790-796. [10] 1.3.Software coding the model: [1]PaDEL-Descriptor 2.18 A ...

The Aryl hydrocarbon receptor (AHR) is a ligand-dependent transcription factor that, normally inactive, upon activation responds to exogenous and endogenous chemicals with the induction/repression of expression of large battery of genes. This induces diverse biological and toxic effects in a wide range of tissue. To evaluate the structural characteristics of small molecules responsible for AHR ...

This is the 52nd report of a series of workshops organised by the European Centre for the Validation of Alternative Methods (ECVAM). The main objective of ECVAM, as defined in 1993 by its Scientific Advisory Committee, is to promote the scientific and regulatory acceptance of alternative methods which are of importance to the biosciences, and that reduce, refine or replace the use of laboratory...

Visual servoing has become a popular paradigm in robot control by exploiting the informa-tion provided by a vision sensor in a feedback control loop. The research described in thisdissertation aims mainly to solve problems in visual servoing control and to improve theability to consider more effectively additional tasks. This thesis presents the state of art invisual servoing, r...