Wesley Schaal

Computational drug repurposing: approaches, evaluation of in silico resources and case studies

Tanoli, Ziaurrehman; Fernández-Torras, Adrià; Özcan, Umut Onur; Kushnir, Aleksandr et al.

Ingår i Nature reviews. Drug discovery, s. 521-542, 2025

• DOI för Computational drug repurposing: approaches, evaluation of in silico resources and case studies

Precise mapping of single-stranded DNA breaks by sequence-templated erroneous DNA polymerase end-labelling

Wenson, Leonie; Heldin, Johan; Martin, Marcel; Erbilgin, Yuecel et al.

Ingår i Nature Communications, 2025

• DOI för Precise mapping of single-stranded DNA breaks by sequence-templated erroneous DNA polymerase end-labelling
• Ladda ner fulltext (pdf) av Precise mapping of single-stranded DNA breaks by sequence-templated erroneous DNA polymerase end-labelling

Predicting protein network topology clusters from chemical structure using deep learning

Sreenivasan, Akshai P.; Harrison, Philip J; Schaal, Wesley; Matuszewski, Damian J. et al.

Ingår i Journal of Cheminformatics, 2022

• DOI för Predicting protein network topology clusters from chemical structure using deep learning
• Ladda ner fulltext (pdf) av Predicting protein network topology clusters from chemical structure using deep learning

Migrating to Long-Read Sequencing for Clinical Routine BCR-ABL1 TKI Resistance Mutation Screening

Schaal, Wesley; Ameur, Adam; Olsson-Strömberg, Ulla; Hermansson, Monica et al.

Ingår i Cancer Informatics, s. 1-8, 2022

• DOI för Migrating to Long-Read Sequencing for Clinical Routine BCR-ABL1 TKI Resistance Mutation Screening
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Approaches for containerized scientific workflows in cloud environments with applications in life science

Spjuth, Ola; Capuccini, Marco; Carone, Matteo; Larsson, Anders et al.

Ingår i F1000 Research, s. 513-513, 2021

• DOI för Approaches for containerized scientific workflows in cloud environments with applications in life science

Precise mapping of single-stranded DNA breaks by sequence-templated erroneous DNA polymerase end-labelling

Wenson, Leonie; Heldin, Johan; Martin, Marcel; Erbilgin, Yuecel et al.

Ingår i Nature Communications, 2025

• DOI för Precise mapping of single-stranded DNA breaks by sequence-templated erroneous DNA polymerase end-labelling
• Ladda ner fulltext (pdf) av Precise mapping of single-stranded DNA breaks by sequence-templated erroneous DNA polymerase end-labelling

Predicting protein network topology clusters from chemical structure using deep learning

Sreenivasan, Akshai P.; Harrison, Philip J; Schaal, Wesley; Matuszewski, Damian J. et al.

Ingår i Journal of Cheminformatics, 2022

• DOI för Predicting protein network topology clusters from chemical structure using deep learning
• Ladda ner fulltext (pdf) av Predicting protein network topology clusters from chemical structure using deep learning

Migrating to Long-Read Sequencing for Clinical Routine BCR-ABL1 TKI Resistance Mutation Screening

Schaal, Wesley; Ameur, Adam; Olsson-Strömberg, Ulla; Hermansson, Monica et al.

Ingår i Cancer Informatics, s. 1-8, 2022

• DOI för Migrating to Long-Read Sequencing for Clinical Routine BCR-ABL1 TKI Resistance Mutation Screening
• Ladda ner fulltext (pdf) av Migrating to Long-Read Sequencing for Clinical Routine BCR-ABL1 TKI Resistance Mutation Screening

Approaches for containerized scientific workflows in cloud environments with applications in life science

Spjuth, Ola; Capuccini, Marco; Carone, Matteo; Larsson, Anders et al.

Ingår i F1000 Research, s. 513-513, 2021

• DOI för Approaches for containerized scientific workflows in cloud environments with applications in life science

Predicting target profiles with confidence as a service using docking scores

Ahmed, Laeeq; Alogheli, Hiba; Arvidsson Mc Shane, Staffan; Alvarsson, Jonathan et al.

Ingår i Journal of Cheminformatics, 2020

• DOI för Predicting target profiles with confidence as a service using docking scores
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Rapid Increase in Carriage Rates of Enterobacteriaceae Producing Extended-Spectrum β-Lactamases in Healthy Preschool Children, Sweden

Kaarme, Johan; Riedel, Hilde M.; Schaal, Wesley; Yin, Hong et al.

Ingår i Emerging Infectious Diseases, s. 1874-1881, 2018

• DOI för Rapid Increase in Carriage Rates of Enterobacteriaceae Producing Extended-Spectrum β-Lactamases in Healthy Preschool Children, Sweden
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Tracking the NGS revolution: managing life science research on shared high-performance computing clusters

Dahlö, Martin; Scofield, Douglas; Schaal, Wesley; Spjuth, Ola

Ingår i GigaScience, 2018

• DOI för Tracking the NGS revolution: managing life science research on shared high-performance computing clusters
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A confidence predictor for logD using conformal regression and a support-vector machine

Lapins, Maris; Arvidsson, Staffan; Lampa, Samuel; Berg, Arvid et al.

Ingår i Journal of Cheminformatics, 2018

• DOI för A confidence predictor for logD using conformal regression and a support-vector machine
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Efficient iterative virtual screening with Apache Spark and conformal prediction

Ahmed, Laeeq; Georgiev, Valentin; Capuccini, Marco; Toor, Salman et al.

Ingår i Journal of Cheminformatics, 2018

• DOI för Efficient iterative virtual screening with Apache Spark and conformal prediction

Exploring the usefulness of morphological profiling of cells to study toxicity mechanisms

Georgieva, Polina; Schaal, Wesley; Spjuth, Ola

Ingår i Toxicology Letters, 2018

• DOI för Exploring the usefulness of morphological profiling of cells to study toxicity mechanisms

High frequency of silver resistance genes in invasive isolates of Enterobacter and Klebsiella species

Sütterlin, Susanne; Dahlö, Martin; Tellgren-Roth, Christian; Schaal, Wesley et al.

Ingår i Journal of Hospital Infection, s. 256-261, 2017

• DOI för High frequency of silver resistance genes in invasive isolates of Enterobacter and Klebsiella species

Large-scale virtual screening on public cloud resources with Apache Spark

Capuccini, Marco; Ahmed, Laeeq; Schaal, Wesley; Laure, Erwin et al.

Ingår i Journal of Cheminformatics, 2017

• DOI för Large-scale virtual screening on public cloud resources with Apache Spark

Docking of Macrocycles: Comparing Rigid and Flexible Docking in Glide

Alogheli, Hiba; Olanders, Gustav; Schaal, Wesley; Brandt, Peter et al.

Ingår i Journal of Chemical Information and Modeling, s. 190-202, 2017

• DOI för Docking of Macrocycles: Comparing Rigid and Flexible Docking in Glide

Large-scale ligand-based predictive modelling using support vector machines

Alvarsson, Jonathan; Lampa, Samuel; Schaal, Wesley; Andersson, Claes et al.

Ingår i Journal of Cheminformatics, 2016

• DOI för Large-scale ligand-based predictive modelling using support vector machines
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Toward a Benchmarking Data Set Able to Evaluate Ligand- and Structure-based Virtual Screening Using Public HTS Data

Lindh, Martin; Svensson, Fredrik; Schaal, Wesley; Zhang, Jin et al.

Ingår i Journal of Chemical Information and Modeling, s. 343-353, 2015

• DOI för Toward a Benchmarking Data Set Able to Evaluate Ligand- and Structure-based Virtual Screening Using Public HTS Data

3-Substituted pyrazoles and 4-substituted triazoles as inhibitors of human 15-lipoxygenase-1

Pelcman, Benjamin; Sanin, Andrei; Nilsson, Peter; No, Kiyo et al.

Ingår i Bioorganic & Medicinal Chemistry Letters, s. 3024-3029, 2015

• DOI för 3-Substituted pyrazoles and 4-substituted triazoles as inhibitors of human 15-lipoxygenase-1

N-Substituted pyrazole-3-carboxamides as inhibitors of human 15-lipoxygenase

Pelcman, Benjamin; Sanin, Andrei; Nilsson, Peter; Schaal, Wesley et al.

Ingår i Bioorganic & Medicinal Chemistry Letters, s. 3017-3023, 2015

• DOI för N-Substituted pyrazole-3-carboxamides as inhibitors of human 15-lipoxygenase

Automated QuantMap for rapid quantitative molecular network topology analysis

Schaal, Wesley; Hammerling, Ulf; Gustafsson, Mats G; Spjuth, Ola

Ingår i Bioinformatics, s. 2369-2370, 2013

• DOI för Automated QuantMap for rapid quantitative molecular network topology analysis
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Development of a fluorescent intensity assay amenable for high-throughput screening for determining 15-lipoxygenase activity.

Dahlström, Märta; Forsström, Daniel; Johannesson, Malin; Huque-Andersson, Yasmin et al.

Ingår i Journal of Biomolecular Screening, s. 671-9, 2010

• DOI för Development of a fluorescent intensity assay amenable for high-throughput screening for determining 15-lipoxygenase activity.

Improved CoMFA modeling by optimization of settings.

Peterson, Shane D; Schaal, Wesley; Karlén, Anders

Ingår i J Chem Inf Model, s. 355-64, 2006

Cyclic sulfamide HIV-1 protease inhibitors, with sidechains spanning from P2/P2' to P1/P1'.

Ax, Anna; Schaal, Wesley; Vrang, Lotta; Samuelsson, Bertil et al.

Ingår i Bioorg Med Chem, s. 755-64, 2005

Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors

Andersson, Hans O.; Fridborg, Kerstin; Löwgren, Seved; Alterman, Mathias et al.

Ingår i European Journal of Biochemistry, s. 1746-1758, 2003

• DOI för Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors

High-speed optimization of inhibitors of the malarial proteases plasmepsin I and II

Nöteberg, Daniel; Schaal, Wesley; Hamelink, Elizabeth; Vrang, Lotta et al.

Ingår i Journal of combinatorial chemistry, s. 456-464, 2003

• DOI för High-speed optimization of inhibitors of the malarial proteases plasmepsin I and II

Relationships between structure and interaction kinetics for HIV-1 protease inhibitors

Markgren, Per-Olof; Schaal, Wesley; Hämäläinen, Markku; Karlén, Anders et al.

Ingår i Journal of Medicinal Chemistry, s. 5430-5439, 2002

• DOI för Relationships between structure and interaction kinetics for HIV-1 protease inhibitors

Synthesis and comperative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors

Schaal, Wesley; Karlsson, Anna; Ahlsén, Göran; Lindberg, Jimmy et al.

Ingår i Journal of Medicinal Chemistry, s. 155-169, 2001

• DOI för Synthesis and comperative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors

Characterization of a set of HIV-1 protease inhibitors using binding kinetics data from a biosensor-based screen

Hämäläinen, Markku D.; Markgren, Per-Olof; Schaal, Wesley; Karlén, Anders et al.

Ingår i Journal of Biomolecular Screening, s. 353-359, 2000

• DOI för Characterization of a set of HIV-1 protease inhibitors using binding kinetics data from a biosensor-based screen

Inhibitors of the C(2)-symmetric HIV-1 protease: nonsymmetric binding of asymmetric cyclic sulfamide with ketoxime groups in the P2/P2' side chains

Hultén, Johan; Andersson, Hans O.; Schaal, Wesley; Danielson, U. Helena et al.

Ingår i Journal of Medicinal Chemistry, s. 4054-4061, 1999

• DOI för Inhibitors of the C(2)-symmetric HIV-1 protease: nonsymmetric binding of asymmetric cyclic sulfamide with ketoxime groups in the P2/P2' side chains

Unexpected binding mode of a cyclic sulfamide HIV-1 protease inhibitor

Bäckbro, Kristina; Löwgren, Seved; Österlund, Katrin; Atepo, Johnson et al.

Ingår i Journal of Medicinal Chemistry, s. 898-902, 1997

• DOI för Unexpected binding mode of a cyclic sulfamide HIV-1 protease inhibitor

Computational drug repurposing: approaches, evaluation of in silico resources and case studies

Tanoli, Ziaurrehman; Fernández-Torras, Adrià; Özcan, Umut Onur; Kushnir, Aleksandr et al.

Ingår i Nature reviews. Drug discovery, s. 521-542, 2025

• DOI för Computational drug repurposing: approaches, evaluation of in silico resources and case studies

Computational Studies of HIV-1 Protease Inhibitors

Schaal, Wesley

2002

• Ladda ner fulltext (pdf) av Computational Studies of HIV-1 Protease Inhibitors

AROS: Open Source Lab Automation Enables Fully Automated CellPainting

Dahlö, Martin; Larsson, Anders; Rosén, Dan; Francisco Rodríguez, María Andreína et al.

Cyclopropane carboxylic acid derivatives and pharmaceutical uses thereof 

Rönn, Robert; Lindh, Carl; Ringberg, Erik; Andersson, Hanna et al.

2016

Bis aromatic compounds for use in the treatment of inflammation 

Pelcman, Benjamin; Almeida, Maria; Katkevics, Martins; Nilsson, Peter et al.

2009

Benzoxazoles useful in the treatment of inflammation

Pelcman, Benjamin; Olofsson, Kristofer; Kalvins, Ivars; Suna, Edgars et al.

2007

Benzoxazoles useful in the treatment of inflammation

Pelcman, Benjamin; Olofsson, Kristofer; Schaal, Wesley; Kalvins, Ivars et al.

2006

Use of new lipoxygenase inhibitors

Olofsson, Kristofer; Pelcman, Benjamin; Nilsson, Peter; Schaal, Wesley et al.

2005

Indoles useful in the treatment of inflammation 

Olofsson, Kristofer; Suna, Edgars; Pelcman, Benjamin; Ozola, Vita et al.

2005

Indoles useful in the treatment of inflamation 

Pelcman, Benjamin; Olofsson, Kristofer; Katkevics, Martins; Ozola, Vita et al.

2005

Indoles useful in the treatment of inflammation

Olofsson, Kristofer; Suna, Edgars; Pelcman, Benjamin; Ozola, Vita et al.

2005

Indoles useful in the treatment of inflammation 

Pelcman, Benjamin; Olofsson, Kristofer; Katkevics, Martins; Ozola, Vita et al.

2005

Indoles useful in the treatment of inflammation

Pelcman, Benjamin; Olofsson, Kristofer; Katkevics, Martins; Ozola, Vita et al.

2005

Pyrazole compounds useful in the treatment of inflammation 

Hallberg, Anders; Schaal, Wesley; Larhed, Mats; Olofsson, Kristofer et al.

2004

Indoles useful in the treatment of inflammation

Olofsson, Kristofer; Suna, Edgars; Pelcman, Benjamin; Ozola, Vita et al.

2004