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Anders Wallqvist
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2020 – today
- 2024
- [j44]Bonnie V. Dougherty, Connor J. Moore
, Kristopher D. Rawls
Identifying metabolic adaptations characteristic of cardiotoxicity using paired transcriptomics and metabolomics data integrated with a computational model of heart metabolism. PLoS Comput. Biol. 20(2) (2024) - 2022
- [j43]Ruifeng Liu
Enabling data-limited chemical bioactivity predictions through deep neural network transfer learning. J. Comput. Aided Mol. Des. 36(12): 867-878 (2022) - 2021
- [j42]Daniel R. Ripoll, Sidhartha Chaudhury
Using the antibody-antigen binding interface to train image-based deep neural networks for antibody-epitope classification. PLoS Comput. Biol. 17(3) (2021)
2010 – 2019
- 2019
- [j41]Kristopher D. Rawls
A simplified metabolic network reconstruction to promote understanding and development of flux balance analysis tools. Comput. Biol. Medicine 105: 64-71 (2019) - [j40]Ruifeng Liu
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. 59(1): 117-126 (2019) - [j39]Ruifeng Liu
Molecular Similarity-Based Domain Applicability Metric Efficiently Identifies Out-of-Domain Compounds. J. Chem. Inf. Model. 59(1): 181-189 (2019) - [j38]Arne Elofsson
Ten simple rules on how to create open access and reproducible molecular simulations of biological systems. PLoS Comput. Biol. 15(1) (2019) - 2018
- [j37]Ruifeng Liu
General Approach to Estimate Error Bars for Quantitative Structure-Activity Relationship Predictions of Molecular Activity. J. Chem. Inf. Model. 58(8): 1561-1575 (2018) - 2017
- [j36]Chenggang Yu, Hyung Jun Woo
A strategy for evaluating pathway analysis methods. BMC Bioinform. 18(1): 453:1-453:11 (2017) - [j35]Ruifeng Liu
Molecular Structure-Based Large-Scale Prediction of Chemical-Induced Gene Expression Changes. J. Chem. Inf. Model. 57(9): 2194-2202 (2017) - 2016
- [j34]Vesna Memisevic, Kamal Kumar
DBSecSys 2.0: a database of Burkholderia mallei and Burkholderia pseudomallei secretion systems. BMC Bioinform. 17: 387 (2016) - [j33]Anders Wallqvist
Metabolic host responses to malarial infection during the intraerythrocytic developmental cycle. BMC Syst. Biol. 10: 58 (2016) - [j32]Patric Schyman, Ruifeng Liu, Anders Wallqvist
General Purpose 2D and 3D Similarity Approach to Identify hERG Blockers. J. Chem. Inf. Model. 56(1): 213-222 (2016) - 2015
- [j31]Ruifeng Liu, Xueping Yu, Anders Wallqvist
Data-driven identification of structural alerts for mitigating the risk of drug-induced human liver injuries. J. Cheminformatics 7: 4 (2015) - [j30]Ruifeng Liu, Patric Schyman, Anders Wallqvist
Critically Assessing the Predictive Power of QSAR Models for Human Liver Microsomal Stability. J. Chem. Inf. Model. 55(8): 1566-1575 (2015) - [j29]Vesna Memisevic, Nela Zavaljevski, Seesandra V. Rajagopala
Mining Host-Pathogen Protein Interactions to Characterize Burkholderia mallei Infectivity Mechanisms. PLoS Comput. Biol. 11(3) (2015) - [j28]Francisco G. Vital-Lopez, Jaques Reifman, Anders Wallqvist
Biofilm Formation Mechanisms of Pseudomonas aeruginosa Predicted via Genome-Scale Kinetic Models of Bacterial Metabolism. PLoS Comput. Biol. 11(10) (2015) - 2014
- [j27]Ruifeng Liu, Narender Singh, Gregory J. Tawa, Anders Wallqvist
Exploiting large-scale drug-protein interaction information for computational drug repurposing. BMC Bioinform. 15: 210 (2014) - [j26]Vesna Memievi, Kamal Kumar
DBSecSys: a database of Burkholderia mallei secretion systems. BMC Bioinform. 15: 244 (2014) - [j25]Bora Sul, Anders Wallqvist
A computational study of the respiratory airflow characteristics in normal and obstructed human airways. Comput. Biol. Medicine 52: 130-143 (2014) - [j24]Ruifeng Liu, Anders Wallqvist
Merging Applicability Domains for in Silico Assessment of Chemical Mutagenicity. J. Chem. Inf. Model. 54(3): 793-800 (2014) - 2013
- [j23]Vesna Memievi, Anders Wallqvist
Reconstituting protein interaction networks using parameter-dependent domain-domain interactions. BMC Bioinform. 14: 154 (2013) - [j22]Francisco G. Vital-Lopez, Anders Wallqvist
Bridging the gap between gene expression and metabolic phenotype via kinetic models. BMC Syst. Biol. 7: 63 (2013) - 2012
- [j21]Xueping Yu, Anders Wallqvist
Inferring high-confidence human protein-protein interactions. BMC Bioinform. 13: 79 (2012) - [j20]Narender Singh, Hongmao Sun, Sidhartha Chaudhury, Mohamed AbdulHameed
A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space. J. Cheminformatics 4: 4 (2012) - [j19]Mohamed Diwan M. AbdulHameed
Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach. J. Chem. Inf. Model. 52(2): 492-505 (2012) - [j18]Ruifeng Liu, Jin Liu
2D SMARTCyp Reactivity-Based Site of Metabolism Prediction for Major Drug-Metabolizing Cytochrome P450 Enzymes. J. Chem. Inf. Model. 52(6): 1698-1712 (2012) - [j17]Narender Singh, Sidhartha Chaudhury, Ruifeng Liu, Mohamed Diwan M. AbdulHameed
QSAR Classification Model for Antibacterial Compounds and Its Use in Virtual Screening. J. Chem. Inf. Model. 52(10): 2559-2569 (2012) - [j16]Daniel R. Ripoll, Ilja V. Khavrutskii, Sidhartha Chaudhury, Jin Liu
Quantitative Predictions of Binding Free Energy Changes in Drug-Resistant Influenza Neuraminidase. PLoS Comput. Biol. 8(8) (2012) - [j15]Xin Fang, Anders Wallqvist
Modeling Phenotypic Metabolic Adaptations of Mycobacterium tuberculosis H37Rv under Hypoxia. PLoS Comput. Biol. 8(9) (2012) - [j14]Bhaskar Dutta, Anders Wallqvist
PathNet: A tool for pathway analysis using topological information. Source Code Biol. Medicine 7: 10 (2012) - 2010
- [j13]Xin Fang, Anders Wallqvist
Development and analysis of an in vivo-compatible metabolic network of Mycobacterium tuberculosis. BMC Syst. Biol. 4: 160 (2010) - [j12]Anders Wallqvist
Accelerating Biomedical Research in Designing Diagnostic Assays, Drugs, and Vaccines. Comput. Sci. Eng. 12(5): 46-55 (2010)
2000 – 2009
- 2009
- [j11]Xin Fang, Anders Wallqvist
A systems biology framework for modeling metabolic enzyme inhibition of Mycobacterium tuberculosis. BMC Syst. Biol. 3: 92 (2009) - [j10]Xueping Yu, Joseph Ivanic, Anders Wallqvist
A Novel Scoring Approach for Protein Co-Purification Data Reveals High Interaction Specificity. PLoS Comput. Biol. 5(9) (2009) - 2008
- [j9]Shuxing Zhang, Kamal Kumar
DOVIS: an implementation for high-throughput virtual screening using AutoDock. BMC Bioinform. 9 (2008) - [j8]Joseph Ivanic, Anders Wallqvist
Evidence of probabilistic behaviour in protein interaction networks. BMC Syst. Biol. 2: 11 (2008) - [j7]Joseph Ivanic, Anders Wallqvist
Probing the Extent of Randomness in Protein Interaction Networks. PLoS Comput. Biol. 4(7) (2008) - 2007
- [j6]Anders Wallqvist
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. 47(4): 1414-1427 (2007) - 2006
- [j5]Anders Wallqvist
Evaluating Chemical Structure Similarity as an Indicator of Cellular Growth Inhibition. J. Chem. Inf. Model. 46(1): 430-437 (2006) - 2003
- [j4]Anders Wallqvist
Linking the growth inhibition response from the National Cancer Institute's anticancer screen to gene expression levels and other molecular target data. Bioinform. 19(17): 2212-2224 (2003) - 2001
- [j3]Bruno O. Villoutreix
Screening the molecular surface of human anticoagulant protein C: A search for interaction sites. J. Comput. Aided Mol. Des. 15(1): 13-27 (2001) - 2000
- [j2]Anders Wallqvist, Yoshifumi Fukunishi
Iterative sequence/secondary structure search for protein homologs: comparison with amino acid sequence alignments and application to fold recognition in genome databases. Bioinform. 16(11): 988-1002 (2000)
1980 – 1989
- 1987
- [j1]Anders Wallqvist
Exploiting Physical Parallelism Using Supercomputers: Two Examples from Chemical Physics. Computer 20(5): 9-21 (1987)
Coauthor Index
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