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Experimental Error, Kurtosis, Activity Cliffs, and Methodology: What Limits the Predictivity of Quantitative Structure–Activity Relationship Models?

Journal of chemical information and modeling, 2020-04, Vol.60 (4), p.1969-1982

2020

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Structure-based maximal affinity model predicts small-molecule druggability

Nature biotechnology, 2007-01, Vol.25 (1), p.71-75

2007

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MolPROP: Molecular Property prediction with multimodal language and graph fusion

Journal of cheminformatics, 2024-05, Vol.16 (1), p.56-56, Article 56

2024

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A machine learning strategy for the identification of key in silico descriptors and prediction models for IgG monoclonal antibody developability properties

mAbs, 2023-12, Vol.15 (1), p.2248671-2248671

2023

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Structure-based druggability assessment of the mammalian structural proteome with inclusion of light protein flexibility

PLoS computational biology, 2014-07, Vol.10 (7), p.e1003741-e1003741

2014

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Improvement in ADMET Prediction with Multitask Deep Featurization

Journal of medicinal chemistry, 2020-08, Vol.63 (16), p.8835-8848

2020

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Discovery of a new class of integrin antibodies for fibrosis

Scientific reports, 2021-01, Vol.11 (1), p.2118-15, Article 2118

2021

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Denoising Drug Discovery Data for Improved Absorption, Distribution, Metabolism, Excretion, and Toxicity Property Prediction

Journal of chemical information and modeling, 2024-08, Vol.64 (16), p.6324-6337

2024

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Hexamerization of Anti-SARS CoV IgG1 Antibodies Improves Neutralization Capacity

Frontiers in immunology, 2022-05, Vol.13, p.864775-864775

2022

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Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer’s Disease

Journal of medicinal chemistry, 2012-11, Vol.55 (21), p.9156-9169

2012

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AbMelt: Learning antibody thermostability from molecular dynamics

Biophysical journal, 2024-09, Vol.123 (17), p.2921-2933

2024

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The prognostic value of standardized reference values for speckle-tracking global longitudinal strain in hypertrophic cardiomyopathy

The International Journal of Cardiovascular Imaging, 2015-03, Vol.31 (3), p.557-565

2015

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Exploring Deep Learning of Quantum Chemical Properties for Absorption, Distribution, Metabolism, and Excretion Predictions

Journal of chemical information and modeling, 2022-12, Vol.62 (24), p.6336-6341

2022

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Structure-guided Discovery of Dual-recognition Chemibodies

Scientific reports, 2018-05, Vol.8 (1), p.7570-9, Article 7570

2018

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AbLEF: antibody language ensemble fusion for thermodynamically empowered property predictions

Bioinformatics (Oxford, England), 2024-05, Vol.40 (5)

2024

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Structure of the Catalytic Domain of Human Polo-like Kinase 1

Biochemistry (Easton), 2007-05, Vol.46 (20), p.5960-5971

2007

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Recognition of Nucleic Acid Bases and Base-pairs by Hydrogen Bonding to Amino Acid Side-chains

Journal of molecular biology, 2003-04, Vol.327 (4), p.781-796

2003

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Structural insights into selective small molecule activation of PKG1α

Communications biology, 2023-07, Vol.6 (1), p.798-798, Article 798

2023

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Deep learning approaches in predicting ADMET properties

Future medicinal chemistry, 2020-11, Vol.12 (22), p.1995-1999

2020

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Structure-Based Identification of Small Molecule Binding Sites Using a Free Energy Model

Journal of chemical information and modeling, 2006-11, Vol.46 (6), p.2631-2637

2006

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Design and Optimization of Selectivity-Tunable Toll-like Receptor 7/8 Agonists as Novel Antibody-Drug Conjugate Payloads

Journal of medicinal chemistry, 2024-09, Vol.67 (17), p.15756-15779

2024

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Optimal Charges in Lead Progression: A Structure-Based Neuraminidase Case Study

Journal of medicinal chemistry, 2006-04, Vol.49 (8), p.2470-2477

2006

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Partial Papillary Muscle Rupture: A Cause of Acute Mitral Regurgitation

The American journal of the medical sciences, 2013-06, Vol.345 (6), p.478-481

2013

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Experimental Error, Kurtosis, Activity Cliffs, and Methodology: What Limits the Predictivity of Quantitative Structure–Activity Relationship Models?

Structure-based maximal affinity model predicts small-molecule druggability

Discovery and multimerization of cross-reactive single-domain antibodies against SARS-like viruses to enhance potency and address emerging SARS-CoV-2 variants

MolPROP: Molecular Property prediction with multimodal language and graph fusion

A machine learning strategy for the identification of key in silico descriptors and prediction models for IgG monoclonal antibody developability properties

Structure-based druggability assessment of the mammalian structural proteome with inclusion of light protein flexibility

Improvement in ADMET Prediction with Multitask Deep Featurization

Discovery of a new class of integrin antibodies for fibrosis

Denoising Drug Discovery Data for Improved Absorption, Distribution, Metabolism, Excretion, and Toxicity Property Prediction

Hexamerization of Anti-SARS CoV IgG1 Antibodies Improves Neutralization Capacity

Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer’s Disease

AbMelt: Learning antibody thermostability from molecular dynamics

The prognostic value of standardized reference values for speckle-tracking global longitudinal strain in hypertrophic cardiomyopathy

Exploring Deep Learning of Quantum Chemical Properties for Absorption, Distribution, Metabolism, and Excretion Predictions

Structure-guided Discovery of Dual-recognition Chemibodies

AbLEF: antibody language ensemble fusion for thermodynamically empowered property predictions

Structure of the Catalytic Domain of Human Polo-like Kinase 1

Recognition of Nucleic Acid Bases and Base-pairs by Hydrogen Bonding to Amino Acid Side-chains

Structural insights into selective small molecule activation of PKG1α

AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies

Deep learning approaches in predicting ADMET properties

Structure-Based Identification of Small Molecule Binding Sites Using a Free Energy Model

Design and Optimization of Selectivity-Tunable Toll-like Receptor 7/8 Agonists as Novel Antibody-Drug Conjugate Payloads

Optimal Charges in Lead Progression: A Structure-Based Neuraminidase Case Study

Partial Papillary Muscle Rupture: A Cause of Acute Mitral Regurgitation

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