Bioinformatics | Chemoinformatics | Computer Science Generative design of compounds with desired potency from target protein sequences using a multimodal biochemical language model. May 22, 2024
Molecular Machine Learning Relationship between prediction accuracy and uncertainty in compound potency prediction using deep neural networks and control models. March 20, 2024
Drug Discovery | Machine Learning Meta-learning for transformer-based prediction of potent compounds. September 26, 2023
Biochemistry | Pharmacology Motif2Mol: Prediction of New Active Compounds Based on Sequence Motifs of Ligand Binding Sites in Proteins Using a Biochemical Language Model. May 27, 2023
Chemoinformatics | Pharmacology Predicting Potent Compounds Using a Conditional Variational Autoencoder Based upon a New Structure-Potency Fingerprint. February 25, 2023
Other Large-scale prediction of activity cliffs using machine and deep learning methods of increasing complexity. January 7, 2023
Biochemistry | Pharmaceutical research DeepCubist: Molecular Generator for Designing Peptidomimetics based on Complex three-dimensional scaffolds. December 3, 2022
Medicinal Chemistry DeepAS – Chemical language model for the extension of active analogue series. May 14, 2022
Chemoinformatics | Medicinal Chemistry | Pharmaceutical research Machine Learning in Chemoinformatics and Medicinal Chemistry. April 20, 2022
Chemoinformatics | Drug Discovery Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery. March 19, 2022
Drug design | Pharmaceutical research Fine-tuning of a generative neural network for designing multi-target compounds. May 28, 2021
Other Compound dataset and custom code for deep generative multi-target compound design. May 28, 2021