Anders Wallqvist
Orcid: 0000-0002-9775-7469
According to our database1,
Anders Wallqvist
authored at least 44 papers
between 1987 and 2024.
Collaborative distances:
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Bibliography
2024
Identifying metabolic adaptations characteristic of cardiotoxicity using paired transcriptomics and metabolomics data integrated with a computational model of heart metabolism.
PLoS Comput. Biol., February, 2024
2022
Enabling data-limited chemical bioactivity predictions through deep neural network transfer learning.
J. Comput. Aided Mol. Des., 2022
2021
Using the antibody-antigen binding interface to train image-based deep neural networks for antibody-epitope classification.
PLoS Comput. Biol., 2021
2019
Ten simple rules on how to create open access and reproducible molecular simulations of biological systems.
PLoS Comput. Biol., 2019
Dissecting Machine-Learning Prediction of Molecular Activity: Is an Applicability Domain Needed for Quantitative Structure-Activity Relationship Models Based on Deep Neural Networks?
J. Chem. Inf. Model., 2019
Molecular Similarity-Based Domain Applicability Metric Efficiently Identifies Out-of-Domain Compounds.
J. Chem. Inf. Model., 2019
A simplified metabolic network reconstruction to promote understanding and development of flux balance analysis tools.
Comput. Biol. Medicine, 2019
2018
General Approach to Estimate Error Bars for Quantitative Structure-Activity Relationship Predictions of Molecular Activity.
J. Chem. Inf. Model., 2018
2017
Molecular Structure-Based Large-Scale Prediction of Chemical-Induced Gene Expression Changes.
J. Chem. Inf. Model., September, 2017
2016
J. Chem. Inf. Model., 2016
Metabolic host responses to malarial infection during the intraerythrocytic developmental cycle.
BMC Syst. Biol., 2016
DBSecSys 2.0: a database of <i>Burkholderia mallei</i> and <i>Burkholderia pseudomallei</i> secretion systems.
BMC Bioinform., 2016
2015
Biofilm Formation Mechanisms of <i>Pseudomonas aeruginosa</i> Predicted via Genome-Scale Kinetic Models of Bacterial Metabolism.
PLoS Comput. Biol., 2015
Mining Host-Pathogen Protein Interactions to Characterize <i>Burkholderia mallei</i> Infectivity Mechanisms.
PLoS Comput. Biol., 2015
Critically Assessing the Predictive Power of QSAR Models for Human Liver Microsomal Stability.
J. Chem. Inf. Model., 2015
Data-driven identification of structural alerts for mitigating the risk of drug-induced human liver injuries.
J. Cheminformatics, 2015
2014
Merging Applicability Domains for <i>in Silico</i> Assessment of Chemical Mutagenicity.
J. Chem. Inf. Model., 2014
A computational study of the respiratory airflow characteristics in normal and obstructed human airways.
Comput. Biol. Medicine, 2014
Exploiting large-scale drug-protein interaction information for computational drug repurposing.
BMC Bioinform., 2014
2013
BMC Syst. Biol., 2013
Reconstituting protein interaction networks using parameter-dependent domain-domain interactions.
BMC Bioinform., 2013
2012
Source Code Biol. Medicine, 2012
Quantitative Predictions of Binding Free Energy Changes in Drug-Resistant Influenza Neuraminidase.
PLoS Comput. Biol., 2012
Modeling Phenotypic Metabolic Adaptations of <i>Mycobacterium tuberculosis</i> H37Rv under Hypoxia.
PLoS Comput. Biol., 2012
QSAR Classification Model for Antibacterial Compounds and Its Use in Virtual Screening.
J. Chem. Inf. Model., 2012
2D SMARTCyp Reactivity-Based Site of Metabolism Prediction for Major Drug-Metabolizing Cytochrome P450 Enzymes.
J. Chem. Inf. Model., 2012
J. Chem. Inf. Model., 2012
A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space.
J. Cheminformatics, 2012
2010
Accelerating Biomedical Research in Designing Diagnostic Assays, Drugs, and Vaccines.
Comput. Sci. Eng., 2010
Development and analysis of an in vivo-compatible metabolic network of Mycobacterium tuberculosis.
BMC Syst. Biol., 2010
2009
A Novel Scoring Approach for Protein Co-Purification Data Reveals High Interaction Specificity.
PLoS Comput. Biol., 2009
A systems biology framework for modeling metabolic enzyme inhibition of Mycobacterium tuberculosis.
BMC Syst. Biol., 2009
2008
PLoS Comput. Biol., 2008
BMC Syst. Biol., 2008
BMC Bioinform., 2008
2007
Chemoinformatic Analysis of NCI Preclinical Tumor Data: Evaluating Compound Efficacy from Mouse Xenograft Data, NCI-60 Screening Data, and Compound Descriptors.
J. Chem. Inf. Model., 2007
2006
Evaluating Chemical Structure Similarity as an Indicator of Cellular Growth Inhibition.
J. Chem. Inf. Model., 2006
2003
Linking the growth inhibition response from the National Cancer Institute's anticancer screen to gene expression levels and other molecular target data.
Bioinform., 2003
2001
Screening the molecular surface of human anticoagulant protein C: A search for interaction sites.
J. Comput. Aided Mol. Des., 2001
2000
Iterative sequence/secondary structure search for protein homologs: comparison with amino acid sequence alignments and application to fold recognition in genome databases.
Bioinform., 2000
1987
Exploiting Physical Parallelism Using Supercomputers: Two Examples from Chemical Physics.
Computer, 1987