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T-cell epitope vaccine design by immunoinformatics

Open biology, 2013-01, Vol.3 (1), p.120139-120139

2013

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LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design

Journal of chemical information and modeling, 2022-05, Vol.62 (9), p.2046-2063

2022

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Transformer-based molecular optimization beyond matched molecular pairs

Journal of cheminformatics, 2022-03, Vol.14 (1), p.18-18, Article 18

2022

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DockStream: a docking wrapper to enhance de novo molecular design

Journal of cheminformatics, 2021-11, Vol.13 (1), p.1-21, Article 89

2021

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BiPPred: Combined sequence- and structure-based prediction of peptide binding to the Hsp70 chaperone BiP

Proteins, structure, function, and bioinformatics, 2016-10, Vol.84 (10), p.1390-1407

2016

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Human-in-the-loop assisted de novo molecular design

Journal of cheminformatics, 2022-12, Vol.14 (1), p.86-86, Article 86

2022

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A combined in silico and in vitro study on mouse Serpina1a antitrypsin-deficiency mutants

Scientific reports, 2019-05, Vol.9 (1), p.7486-7486, Article 7486

2019

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Peptide binding prediction for the human class II MHC allele HLA-DP2: a molecular docking approach

BMC structural biology, 2011-07, Vol.11 (1), p.32-32, Article 32

2011

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REINVENT 2.0: An AI Tool for De Novo Drug Design

Journal of chemical information and modeling, 2020-12, Vol.60 (12), p.5918-5922

2020

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Histidine hydrogen bonding in MHC at pH 5 and pH 7 modeled by molecular docking and molecular dynamics simulations

Current computer-aided drug design, 2014-03, Vol.10 (1), p.41-49

2014

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Structure-Aware Multimodal Deep Learning for Drug–Protein Interaction Prediction

Journal of chemical information and modeling, 2022-03, Vol.62 (5), p.1308-1317

2022

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De novo design with deep generative models based on 3D similarity scoring

Bioorganic & medicinal chemistry, 2021-08, Vol.44, p.116308-116308, Article 116308

2021

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Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules

Bioinformatics (Oxford, England), 2022-10, Vol.38 (21), p.4951-4952

2022

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Erratum to “De novo design with deep generative models based on 3D similarity scoring” [Bioorg. Med. Chem. 44 (2021) 116308]

Bioorganic & medicinal chemistry, 2021-09, Vol.46, p.116374-116374, Article 116374

2021

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Link-INVENT: generative linker design with reinforcement learning

Digital discovery, 2023-04, Vol.2 (2), p.392-48

2023

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Improving de novo molecular design with curriculum learning

Nature machine intelligence, 2022-06, Vol.4 (6), p.555-563

2022

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Computational Prediction of Protein-Peptide Binding

Biophysical journal, 2014-01, Vol.106 (2), p.647a-647a

2014

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EpiDOCK: a molecular docking-based tool for MHC class II binding prediction

Protein engineering, design and selection, 2013-10, Vol.26 (10), p.631-634

2013

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A Cohesive and Integrated Platform for Immunogenicity Prediction

Methods in molecular biology (Clifton, N.J.), 2016-01, Vol.1404, p.761

2016

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Author Correction: Improving de novo molecular design with curriculum learning

Nature machine intelligence, 2022-08, Vol.4 (8), p.731-731

2022

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Immunoinformatic Docking Approach for the Analysis of KIR3DL1/HLA-B Interaction

BioMed research international, 2013-01, Vol.2013, p.283805-5

2013

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4-Fluoro-3',4',5'-trimethoxychalcone as a new anti-invasive agent. From discovery to initial validation in an in vivo metastasis model

European journal of medicinal chemistry, 2015-08, Vol.101, p.627-639

2015

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Peptide binding to HLA-DP proteins at pH 5.0 and pH 7.0: a quantitative molecular docking study

BMC structural biology, 2012-08, Vol.12 (1), p.20-20, Article 20

2012

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Structural Differences in KIR3DL1 and LILRB1 Interaction with HLA-B and the Loading Peptide Polymorphisms: In Silico Evidences

Computational Biology Journal, 2015-11, Vol.2015, p.1-10

2015

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Multiple sclerosis: Molecular mimicry of an antimyelin HLA class I restricted T-cell receptor

Neurology : neuroimmunology & neuroinflammation, 2016-08, Vol.3 (4), p.e241-e241

2016

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T-cell epitope vaccine design by immunoinformatics

LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design

Transformer-based molecular optimization beyond matched molecular pairs

DockStream: a docking wrapper to enhance de novo molecular design

BiPPred: Combined sequence- and structure-based prediction of peptide binding to the Hsp70 chaperone BiP

Human-in-the-loop assisted de novo molecular design

A combined in silico and in vitro study on mouse Serpina1a antitrypsin-deficiency mutants

Peptide binding prediction for the human class II MHC allele HLA-DP2: a molecular docking approach

REINVENT 2.0: An AI Tool for De Novo Drug Design

Histidine hydrogen bonding in MHC at pH 5 and pH 7 modeled by molecular docking and molecular dynamics simulations

Structure-Aware Multimodal Deep Learning for Drug–Protein Interaction Prediction

De novo design with deep generative models based on 3D similarity scoring

Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules

Erratum to “De novo design with deep generative models based on 3D similarity scoring” [Bioorg. Med. Chem. 44 (2021) 116308]

Link-INVENT: generative linker design with reinforcement learning

Improving de novo molecular design with curriculum learning

Computational Prediction of Protein-Peptide Binding

EpiDOCK: a molecular docking-based tool for MHC class II binding prediction

A Cohesive and Integrated Platform for Immunogenicity Prediction

Author Correction: Improving de novo molecular design with curriculum learning

Immunoinformatic Docking Approach for the Analysis of KIR3DL1/HLA-B Interaction

4-Fluoro-3',4',5'-trimethoxychalcone as a new anti-invasive agent. From discovery to initial validation in an in vivo metastasis model

Peptide binding to HLA-DP proteins at pH 5.0 and pH 7.0: a quantitative molecular docking study

Structural Differences in KIR3DL1 and LILRB1 Interaction with HLA-B and the Loading Peptide Polymorphisms: In Silico Evidences

Multiple sclerosis: Molecular mimicry of an antimyelin HLA class I restricted T-cell receptor

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