Publications
Chosen filters:
Chosen filters:
Survey design to monitor drug efficacy for the control of soil-transmitted helminthiasis and schistosomiasis Ghent University
Background. Control of soil-transmitted helminthiasis and schistosomiasis relies heavily on regular preventive chemotherapy. Monitoring drug efficacy is crucial to provide early warning of treatment failures. The World Health Organization (WHO) recommends a survey design in which only egg-positive individuals are retested after treatment. Although this practice makes more efficient use of resources, it may lead to biased drug efficacy estimates. ...
Structure-Based Drug Design and Synthesis of PI3Kα-Selective Inhibitor (PF-06843195) Vrije Universiteit Brussel
The phosphoinositide 3-kinase (PI3K)/mammalian target of rapamycin (mTOR) signaling pathway is a frequently dysregulated pathway in human cancer, and PI3Kα is one of the most frequently mutated kinases in human cancer. A PI3Kα-selective inhibitor may provide the opportunity to spare patients the side effects associated with broader inhibition of the class I PI3K family. Here, we describe our efforts to discover a PI3Kα-selective inhibitor by ...
GA(M)E-QSAR: A novel, fully automatic Genetic-Algorithm-(Meta)-Ensembles approach for binary classification in ligand-based drug design Vrije Universiteit Brussel
Computer-aided drug design has become an important component of the drug discovery process. Despite the advances in this field, there is not a unique modeling approach than can be successfully applied to solve the whole range of problems faced during QSAR modeling. Feature selection and ensemble modeling are active areas of research in ligand-based drug design. Here we introduce the GA(M)EQSAR algorithm that combines the search and optimization ...
CHARMM additive and polarizable force fields for biophysics and computer-aided drug design Vrije Universiteit Brussel
A multivariate raw material property database to facilitate drug product development and enable in-silico design of pharmaceutical dry powder processes Ghent University
An open source patient simulator for design and evaluation of computer based multiple drug dosing control for anesthetic and hemodynamic variables Ghent University
Drug design and identification of potent leads against Mycobacterium tuberculosis thymidine monophosphate kinase Ghent University
Antiviral chemotherapy often relies on nucleoside analogues, which, once phophorylated by intracellular kinases, target viral polymerases impeding DNA synthesis. In contrast, nucleoside analogues are much less explored as antibacterial drugs. Thymidine monophosphate kinase from Mycobacterium tuberculosis (TMPKmt), which is essential to DNA replication, was selected as a promising target for the design of new inhibitors. This review describes ...