To enable the fast estimation of atom condensed Fukui functions, machine learning algorithms were trained with databases of DFT pre-calculated values for ca. 23,000 atoms in organic molecules. The problem was approached as the ranking of atom types w...
Blood-brain barrier (BBB) is a highly complex physical barrier determining what substances are allowed to enter the brain. Support vector machine (SVM) is a kernel-based machine learning method that is widely used in QSAR study. For a successful SVM ...
SAR and QSAR in environmental research
Sep 21, 2015
Biomolecular simulations aim to simulate structure, dynamics, interactions, and energetics of complex biomolecular systems. With the recent advances in hardware, it is now possible to use more complex and accurate models, but also reach time scales t...
Signaling proteins are an important topic in drug development due to the increased importance of finding fast, accurate and cheap methods to evaluate new molecular targets involved in specific diseases. The complexity of the protein structure hinders...
Toxicological sciences : an official journal of the Society of Toxicology
Jul 21, 2015
Acetylcholinesterase (AChE), a serine hydrolase vital for regulating the neurotransmitter acetylcholine in animals, has been used as a target for drugs and pesticides. With the increasing availability of AChE crystal structures, with or without ligan...
Journal of chemical information and modeling
Jul 21, 2015
Sparse machine learning methods have provided substantial benefits to quantitative structure property modeling, as they make model interpretation simpler and generate models with improved predictivity. Sparsity is usually induced via Bayesian regular...
Environmental science and pollution research international
Jul 11, 2015
Binding affinity of chemical to carbon is an important characteristic as it finds vast industrial applications. Experimental determination of the adsorption capacity of diverse chemicals onto carbon is both time and resource intensive, and developmen...
Journal of chemical information and modeling
Jun 18, 2015
To date, no systematic study has assessed the effect of random experimental errors on the predictive power of QSAR models. To address this shortage, we have benchmarked the noise sensitivity of 12 learning algorithms on 12 data sets (15,840 models in...
Supervised learning methods promise to improve integrated testing strategies (ITS), but must be adjusted to handle high dimensionality and dose-response data. ITS approaches are currently fueled by the increasing mechanistic understanding of adverse ...
Bulletin of environmental contamination and toxicology
Jun 2, 2015
Joint toxicity of Pb2+, Cr3+, Co2+ and Ni2+ toward Photobacterium phosphoreum (Ph. phosphoreum) at the no observed effect concentration (NOEC) was determined through a factorial experiment. A neural network model was designed according to experimenta...