Explainable machine learning for medicinal chemistry: exploring multi-target compounds

Differentiating Inhibitors of Closely Related Protein Kinases with Single- or Multi-Target Activity via Explainable Machine Learning and Feature Analysis

(2022) Christian Feldmann et al.   Biomolecules

Kinase drug discovery 20 years after imatinib: progress and future directions

(2021) Philip Cohen et al.   NATURE REVIEWS DRUG DISCOVERY

Machine learning reveals that structural features distinguishing promiscuous and non-promiscuous compounds depend on target combinations

(2021) Christian Feldmann et al.   Scientific Reports

Explainable machine learning predictions of dual-target compounds reveal characteristic structural features

(2021) Christian Feldmann et al.   Scientific Reports

Dual-target kinase drug design: Current strategies and future directions in cancer therapy

(2020) Dejuan Sun et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

A Perspective on Multi-target Drugs for Alzheimer’s Disease

(2020) Ondrej Benek et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Rational Design of Multitarget-Directed Ligands: Strategies and Emerging Paradigms

(2019) Junting Zhou et al.   JOURNAL OF MEDICINAL CHEMISTRY

Multi-target design strategies for the improved treatment of Alzheimer's disease

(2019) Pengfei Zhang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Interpretation of Compound Activity Predictions from Complex Machine Learning Models Using Local Approximations and Shapley Values

(2019) Raquel Rodríguez-Pérez et al.   JOURNAL OF MEDICINAL CHEMISTRY

Challenges and opportunities with drug repurposing: finding strategies to find alternative uses of therapeutics

(2019) Alan Talevi et al.   Expert Opinion on Drug Discovery

XAI—Explainable artificial intelligence

(2019) David Gunning et al.   Science Robotics

Polypharmacology by Design: A Medicinal Chemist’s Perspective on Multitargeting Compounds

(2018) Ewgenij Proschak et al.   JOURNAL OF MEDICINAL CHEMISTRY

Drug repurposing: progress, challenges and recommendations

(2018) Sudeep Pushpakom et al.   NATURE REVIEWS DRUG DISCOVERY

Computational polypharmacology: a new paradigm for drug discovery

(2017) Rajan Chaudhari et al.   Expert Opinion on Drug Discovery

Polypharmacology: Challenges and Opportunities in Drug Discovery

(2014) Andrew Anighoro et al.   JOURNAL OF MEDICINAL CHEMISTRY