Anders Wallqvist

According to our database1, Anders Wallqvist authored at least 42 papers between 1987 and 2022.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.



In proceedings 
PhD thesis 


Online presence:



Enabling data-limited chemical bioactivity predictions through deep neural network transfer learning.
J. Comput. Aided Mol. Des., 2022

Using the antibody-antigen binding interface to train image-based deep neural networks for antibody-epitope classification.
PLoS Comput. Biol., 2021

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

General Approach to Estimate Error Bars for Quantitative Structure-Activity Relationship Predictions of Molecular Activity.
J. Chem. Inf. Model., 2018

A strategy for evaluating pathway analysis methods.
BMC Bioinform., 2017

General Purpose 2D and 3D Similarity Approach to Identify hERG Blockers.
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

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

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

DBSecSys: a database of Burkholderia mallei secretion systems.
BMC Bioinform., 2014

Exploiting large-scale drug-protein interaction information for computational drug repurposing.
BMC Bioinform., 2014

Bridging the gap between gene expression and metabolic phenotype via kinetic models.
BMC Syst. Biol., 2013

Reconstituting protein interaction networks using parameter-dependent domain-domain interactions.
BMC Bioinform., 2013

PathNet: A tool for pathway analysis using topological information.
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

Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach.
J. Chem. Inf. Model., 2012

A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space.
J. Cheminformatics, 2012

Inferring high-confidence human protein-protein interactions.
BMC Bioinform., 2012

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

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

Probing the Extent of Randomness in Protein Interaction Networks.
PLoS Comput. Biol., 2008

Evidence of probabilistic behaviour in protein interaction networks.
BMC Syst. Biol., 2008

DOVIS: an implementation for high-throughput virtual screening using AutoDock.
BMC Bioinform., 2008

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

Evaluating Chemical Structure Similarity as an Indicator of Cellular Growth Inhibition.
J. Chem. Inf. Model., 2006

Linking the growth inhibition response from the National Cancer Institute's anticancer screen to gene expression levels and other molecular target data.
Bioinform., 2003

Screening the molecular surface of human anticoagulant protein C: A search for interaction sites.
J. Comput. Aided Mol. Des., 2001

Iterative sequence/secondary structure search for protein homologs: comparison with amino acid sequence alignments and application to fold recognition in genome databases.
Bioinform., 2000

Exploiting Physical Parallelism Using Supercomputers: Two Examples from Chemical Physics.
Computer, 1987