Chagas disease: perspectives on the past and present and challenges in drug discovery
Chagas disease still has no effective treatment option for all of its phases despite being
discovered more than 100 years ago. The development of commercial drugs has been …
discovered more than 100 years ago. The development of commercial drugs has been …
[HTML][HTML] Current computational methods for predicting protein interactions of natural products
Natural products (NPs) are an indispensable source of drugs and they have a better
coverage of the pharmacological space than synthetic compounds, owing to their high …
coverage of the pharmacological space than synthetic compounds, owing to their high …
Structural and conformational determinants of macrocycle cell permeability
Macrocycles are of increasing interest as chemical probes and drugs for intractable targets
like protein–protein interactions, but the determinants of their cell permeability and oral …
like protein–protein interactions, but the determinants of their cell permeability and oral …
Accurate cancer classification using expressions of very few genes
L Wang, F Chu, W Xie - IEEE/ACM Transactions on …, 2007 - ieeexplore.ieee.org
We aim at finding the smallest set of genes that can ensure highly accurate classification of
cancers from microarray data by using supervised machine learning algorithms. The …
cancers from microarray data by using supervised machine learning algorithms. The …
Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation
D Baumann, K Baumann - Journal of cheminformatics, 2014 - Springer
Background Generally, QSAR modelling requires both model selection and validation since
there is no a priori knowledge about the optimal QSAR model. Prediction errors (PE) are …
there is no a priori knowledge about the optimal QSAR model. Prediction errors (PE) are …
Rapid measurement of intracellular unbound drug concentrations
Intracellular unbound drug concentrations determine affinity to targets in the cell interior.
However, due to difficulties in measuring them, they are often overlooked in pharmacology …
However, due to difficulties in measuring them, they are often overlooked in pharmacology …
Profiling of a prescription drug library for potential renal drug–drug interactions mediated by the organic cation transporter 2
Y Kido, P Matsson, KM Giacomini - Journal of medicinal chemistry, 2011 - ACS Publications
Drug–drug interactions (DDIs) are major causes of serious adverse drug reactions. Most
DDIs have a pharmacokinetic basis in which one drug reduces the elimination of a second …
DDIs have a pharmacokinetic basis in which one drug reduces the elimination of a second …
Virtual screening of GPCRs: An in silico chemogenomics approach
Background The G-protein coupled receptor (GPCR) superfamily is currently the largest
class of therapeutic targets. In silico prediction of interactions between GPCRs and small …
class of therapeutic targets. In silico prediction of interactions between GPCRs and small …
Proteochemometric modeling of HIV protease susceptibility
Background A major obstacle in treatment of HIV is the ability of the virus to mutate rapidly
into drug-resistant variants. A method for predicting the susceptibility of mutated HIV strains …
into drug-resistant variants. A method for predicting the susceptibility of mutated HIV strains …
Kinome-wide interaction modelling using alignment-based and alignment-independent approaches for kinase description and linear and non-linear data analysis …
M Lapins, JES Wikberg - BMC bioinformatics, 2010 - Springer
Background Protein kinases play crucial roles in cell growth, differentiation, and apoptosis.
Abnormal function of protein kinases can lead to many serious diseases, such as cancer …
Abnormal function of protein kinases can lead to many serious diseases, such as cancer …