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Molecular dynamics and computer-aided drug design for three enzymes: Type I signal peptidase, Aminoacyl-tRNA synthetase and HCV NS5B polymerase KU Leuven
Vandaag zijn computers zo alom vertegenwoordigd in het farmaceutisch en biomedisch onderzoek dat het moeilijk voor te stellen is dat er een tijd was zonder computers om de medicinaal scheikundige te assisteren bij he t onderzoek. Een groot aantal computer-gebaseerde methoden zoals molecul aire dynamica, moleculaire docking and virtuele screening werden ontwikk eld of zijn in ontwikkeling om complexe biologische fenomenen beter te b egrijpen en ...
Computer-aided identification, design and synthesis of a novel series of compounds with selective antiviral activity against chikungunya virus KU Leuven
Chikungunya virus (CHIKV) is an Arbovirus that is transmitted to humans primarily by the mosquito species Aedes aegypti. Infection with this pathogen is often associated with fever, rash and arthralgia. Neither a vaccine nor an antiviral drug is available for the prevention or treatment of this disease. Albeit considered a tropical pathogen, adaptation of the virus to the mosquito species Aedes albopictus, which is also very common in temperate ...
Computer-Aided Design and Synthesis of (Functionalized quinazoline)-(α-substituted coumarin)-arylsulfonate Conjugates against Chikungunya Virus KU Leuven
Chikungunya virus (CHIKV) has repeatedly spread via the bite of an infected mosquito and affected more than 100 countries. The disease poses threats to public health and the economy in the infected locations. Many efforts have been devoted to identifying compounds that could inhibit CHIKV. Unfortunately, successful clinical candidates have not been found yet. Computations through the simulating recognition process were performed on complexation ...
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 ...
GA(M)E-QSAR: A Novel, Fully Automatic Genetic-Algorithm-(Meta)-Ensembles Approach for Binary Classification in Ligand-Based Drug Design KU Leuven
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 that 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)E-QSAR algorithm that combines the search and optimization ...
Discovery of a novel HCV helicase inhibitor by a de novo drug design approach KU Leuven
Herein we report a successful application of a computer-aided design approach to identify a novel HCV helicase inhibitor. A de novo drug design methodology was used to generate an initial set of structures that could potentially bind to a putative binding site. Further structure refinement was carried out through docking a series of focused virtual libraries. The most promising compound was synthesised and it exhibited a submicromolar inhibition ...
Pharmacophore modeling: advances, limitations, and current utility in drug discovery KU Leuven
Pharmacophore modeling is a successful yet very diverse subfield of computer-aided drug design. The concept of the pharmacophore has been widely applied to the rational design of novel drugs. In this paper, we review the computational implementation of this concept and its common usage in the drug discovery process. Pharmacophores can be used to represent and identify molecules on a 2D or 3D level by schematically depicting the key elements of ...
Rational design of small molecule modulators targeting the transcriptional function of the Salmonella Typhimurium response regulator PhoP KU Leuven
Pathogenic bacteria have acquired resistance against most clinical antibiotics. Infectious diseases caused by these bacteria are one of the biggest challenges in public health. There is an urgent need to develop new mechanisms to treat infectious diseases. Traditional antibiotics are designed for their ability to kill or inhibit the growth of pathogens. Both mechanisms induce strong selective antibiotic resistance pressure. It has been suggested ...
Nonlinear data fusion over Entity-Relation graphs for Drug-Target Interaction prediction KU Leuven
MOTIVATION: The prediction of reliable Drug-Target Interactions (DTIs) is a key task in computer-aided drug design and repurposing. Here, we present a new approach based on data fusion for DTI prediction built on top of the NXTfusion library, which generalizes the Matrix Factorization paradigm by extending it to the nonlinear inference over Entity-Relation graphs. RESULTS: We benchmarked our approach on five datasets and we compared our models ...