posterabstracts

Curation and analysis of Polyketide Metabolism in Mycobacterium tuberculosis

 

KnockTB: Repository of Essential genes in Mycobacterium tuberculosis

 

Elaborate Graph Mining: Exploiting Structural Invariants and Latent Information in Graph Databases to predict REACH-relevant Endpoints.

 

In Silico Modelling of Phospholipidosis: Improving Predictive Performance Through the Use of Structural Fragments

 

Defining Protein Reactivity Through Electrophilic Chemistry to Allow for Chemical Grouping and Read-Across

 

Support vector machine aided online docking server for in silico prediction of albumin binding

 

SiSi3D: Using Significantly Similar Subgraphs for Similarity Search in 3D

 

Toxicity Prediction using Support Vector Machines and Random Forest Models based on Maximum Common Substructure Based Algorithm

 

Non-testing strategies - a tiered approach

 

Global transcriptional profiling of time dependent multilineage differentiation of human embryonic stem cells and its implications for developmental toxicity assessments

 

Bioinformatics-based identification of assays that inform on disease hazard

 

Pharmacophore based screening and QSAR analysis of structurally diverse compounds for lead selection and optimization against multiple targets

 

In vitro antiradical, antidermatophyte and anti-inflammatory activities of essential oils of two aromatic plants, Apium graveolens (Apiaceae) and Thymus vulgaris (Lamiaceae)

 

Predictive toxicity of Chemicals of the essential oils of Ocimum gratissimum L. from Yaoundé (Center region Cameroon) and Dschang (West region Cameroon).

 

Mixture Risk Assessment of Atrazine, Chlorpyrifos and Endosulfan

 

Stepwise D-Optimal design based on latent variables

 

Predictive uncertainty by analogy – does it make sense?

 

Applicability domain estimation for classification QSARs on example of Ames test and CYP450 inhibition

 

Using docking-derived protein-ligand interaction descriptors to increase performance of QSAR models for human CYP450 inhibition

 

An Extensive Multi-label Analysis of the ToxCast Data Set

 

LoMoGraph (Local Models for Graph Classification and Regression)

 

In silico pKa prediction

 

Parallel Structural Graph Clustering

 

Active and Reactive Metabolites Formed During Hepatic First-Pass: Simulations Featuring Their Contribution to the Overall Effect in Altered Liver Clearance and Drug-Drug Interactions

 

Ligand-based in silico modeling for the prediction and the identification of Tpl2 inhibitors

 

Data integration. A case study

 

A Weight-of-Evidence Approach to Prioritisation based on Consensus across Multiple Sources of Information

 

Machine Learning Methods for Peptide Toxicity Prediction

 

In vitro embryotoxicity testing with human embryonic stem cells reveals markers for all-trans-retinoic acid

 

Assessment of the complementarity of machine learning methods in QSAR modeling using AZOrange

 

CheS-Mapper: Chemical Space Mapping and Visualization in 3D

 

Collaborative Virtual Organization and Infrastructure for Anti-Malarial Drug Design