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Uncertainty quantification in drug design

Drug discovery today, 2021-02, Vol.26 (2), p.474-489

2021

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QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design

Journal of chemical information and modeling, 2024-07, Vol.64 (14), p.5365-5374

2024

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Trisubstituted-Imidazoles Induce Apoptosis in Human Breast Cancer Cells by Targeting the Oncogenic PI3K/Akt/mTOR Signaling Pathway

PloS one, 2016-04, Vol.11 (4), p.e0153155

2016

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Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein–Ligand Predictions

Journal of chemical information and modeling, 2020-10, Vol.60 (10), p.4546-4559

2020

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Current Trends in Drug Sensitivity Prediction

Current pharmaceutical design, 2016-12, Vol.22 (46), p.6918

2016

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Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis

Journal of chemical information and modeling, 2017-03, Vol.57 (3), p.468-483

2017

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Reinvent 4: Modern AI–driven generative molecule design

Journal of cheminformatics, 2024-02, Vol.16 (1), p.20-20, Article 20

2024

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Data‐driven approaches for identifying hyperparameters in multi‐step retrosynthesis

Molecular informatics, 2023-11, Vol.42 (11), p.e202300128-e202300128

2023

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Target prediction utilising negative bioactivity data covering large chemical space

Journal of cheminformatics, 2015-10, Vol.7 (1), p.51-51, Article 51

2015

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Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions

Journal of chemical information and modeling, 2021-03, Vol.61 (3), p.1444-1456

2021

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Neurochemical underpinning of hemodynamic response to neuropsychiatric drugs: A meta- and cluster analysis of preclinical studies

Journal of cerebral blood flow and metabolism, 2021-04, Vol.41 (4), p.874-885

2021

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Orthologue chemical space and its influence on target prediction

Bioinformatics, 2018-01, Vol.34 (1), p.72-79

2018

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In silico prediction and biological assessment of novel angiogenesis modulators from traditional Chinese medicine

Frontiers in pharmacology, 2023-02, Vol.14, p.1116081-1116081

2023

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Systemic neurotransmitter responses to clinically approved and experimental neuropsychiatric drugs

Nature communications, 2018-11, Vol.9 (1), p.4699-14, Article 4699

2018

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Understanding Cytotoxicity and Cytostaticity in a High-Throughput Screening Collection

ACS chemical biology, 2016-11, Vol.11 (11), p.3007-3023

2016

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Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty

Journal of cheminformatics, 2021-08, Vol.13 (1), p.62-62, Article 62

2021

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AI for drug design: From explicit rules to deep learning

Artificial intelligence in the life sciences, 2022-12, Vol.2, p.100041, Article 100041

2022

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A Nano-MgO and Ionic Liquid-Catalyzed 'Green' Synthesis Protocol for the Development of Adamantyl-Imidazolo-Thiadiazoles as Anti-Tuberculosis Agents Targeting Sterol 14α-Demethylase (CYP51)

PloS one, 2015-10, Vol.10 (10), p.e0139798-e0139798

2015

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Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity

Journal of cheminformatics, 2019-05, Vol.11 (1), p.36-19, Article 36

2019

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Extending in Silico Protein Target Prediction Models to Include Functional Effects

Frontiers in pharmacology, 2018-06, Vol.9, p.613-613

2018

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Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases

Journal of cheminformatics, 2017-12, Vol.9 (1), p.1-19, Article 67

2017

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An industrial evaluation of proteochemometric modelling: Predicting drug-target affinities for kinases

Artificial intelligence in the life sciences, 2023-12, Vol.4, p.100079, Article 100079

2023

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Novel Adamantanyl-Based Thiadiazolyl Pyrazoles Targeting EGFR in Triple-Negative Breast Cancer

ACS omega, 2016-12, Vol.1 (6), p.1412-1424

2016

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Conformal efficiency as a metric for comparative model assessment befitting federated learning

Artificial intelligence in the life sciences, 2023-12, Vol.3, p.100070, Article 100070

2023

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Artificial intelligence in molecular de novo design: Integration with experiment

Current opinion in structural biology, 2023-06, Vol.80, p.102575-102575, Article 102575

2023

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Uncertainty quantification in drug design

QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design

Trisubstituted-Imidazoles Induce Apoptosis in Human Breast Cancer Cells by Targeting the Oncogenic PI3K/Akt/mTOR Signaling Pathway

Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein–Ligand Predictions

Current Trends in Drug Sensitivity Prediction

Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis

Reinvent 4: Modern AI–driven generative molecule design

Data‐driven approaches for identifying hyperparameters in multi‐step retrosynthesis

Target prediction utilising negative bioactivity data covering large chemical space

Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions

Neurochemical underpinning of hemodynamic response to neuropsychiatric drugs: A meta- and cluster analysis of preclinical studies

Orthologue chemical space and its influence on target prediction

In silico prediction and biological assessment of novel angiogenesis modulators from traditional Chinese medicine

Systemic neurotransmitter responses to clinically approved and experimental neuropsychiatric drugs

Understanding Cytotoxicity and Cytostaticity in a High-Throughput Screening Collection

Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty

AI for drug design: From explicit rules to deep learning

A Nano-MgO and Ionic Liquid-Catalyzed 'Green' Synthesis Protocol for the Development of Adamantyl-Imidazolo-Thiadiazoles as Anti-Tuberculosis Agents Targeting Sterol 14α-Demethylase (CYP51)

Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity

Extending in Silico Protein Target Prediction Models to Include Functional Effects

Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases

An industrial evaluation of proteochemometric modelling: Predicting drug-target affinities for kinases

Novel Adamantanyl-Based Thiadiazolyl Pyrazoles Targeting EGFR in Triple-Negative Breast Cancer

Conformal efficiency as a metric for comparative model assessment befitting federated learning

Artificial intelligence in molecular de novo design: Integration with experiment

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