14 citations · 26 across the 5 of their papers we have counts for
4 papers · 1 filter
How Evaluation Choices Distort the Outcome of Generative Drug Discovery
Rıza Özçelik, Francesca Grisoni
"How to evaluate the de novo designs proposed by a generative model?" Despite the transformative potential of generative deep learning in drug discovery, this seemingly simple ques…
A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction
Rıza Özçelik, Francesca Grisoni
Deep learning has significantly accelerated drug discovery, with 'chemical language' processing (CLP) emerging as a prominent approach. CLP learns from molecular string representat…
Structure-based drug discovery with deep learning
Rıza Özçelik, Derek van Tilborg, José Jiménez-Luna +1
Artificial intelligence (AI) in the form of deep learning bears promise for drug discovery and chemical biology, , to predict protein structure and molecular bioacti…
Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties
Asu Büşra Temizer, Gökçe Uludoğan, Rıza Özçelik +5
Machine learning models have found numerous successful applications in computational drug discovery. A large body of these models represents molecules as sequences since molecular…