| Comparison of structure-and ligand-based scoring functions for deep generative models: a GPCR case study M Thomas, RT Smith, NM O’Boyle, C de Graaf, A Bender Journal of cheminformatics 13 (1), 39, 2021 | 53 | 2021 |
| Alkynyl benzoxazines and dihydroquinazolines as cysteine targeting covalent warheads and their application in identification of selective irreversible kinase inhibitors K McAulay, EA Hoyt, M Thomas, M Schimpl, MS Bodnarchuk, HJ Lewis, ... Journal of the American Chemical Society 142 (23), 10358-10372, 2020 | 50 | 2020 |
| Integrating structure-based approaches in generative molecular design M Thomas, A Bender, C de Graaf Current Opinion in Structural Biology 79, 102559, 2023 | 27 | 2023 |
| PARP inhibition is a modulator of anti-tumor immune response in BRCA-deficient tumors AD Staniszewska, J Armenia, M King, C Michaloglou, A Reddy, M Singh, ... Oncoimmunology 11 (1), 2083755, 2022 | 24 | 2022 |
| Discovery of a heme-binding domain in a neuronal voltage-gated potassium channel MJ Burton, J Cresser-Brown, M Thomas, N Portolano, J Basran, ... Journal of Biological Chemistry 295 (38), 13277-13286, 2020 | 23 | 2020 |
| Applications of artificial intelligence in drug design: opportunities and challenges M Thomas, A Boardman, M Garcia-Ortegon, H Yang, C de Graaf, ... Artificial Intelligence in Drug Design, 1-59, 2022 | 20 | 2022 |
| Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation M Thomas, NM O’Boyle, A Bender, C De Graaf Journal of cheminformatics 14 (1), 68, 2022 | 19 | 2022 |
| Re-evaluating sample efficiency in de novo molecule generation M Thomas, NM O'Boyle, A Bender, C De Graaf arXiv preprint arXiv:2212.01385, 2022 | 6 | 2022 |
| On the difficulty of validating molecular generative models realistically: a case study on public and proprietary data K Handa, MC Thomas, M Kageyama, T Iijima, A Bender Journal of Cheminformatics 15 (1), 112, 2023 | 3 | 2023 |
| Improving de novo molecule generation for structure-based drug design M Thomas | | 2024 |
| PromptSMILES: Prompting for scaffold decoration and fragment linking in chemical language models M Thomas, M Ahmad, G Tresadern, G de Fabritiis | | 2024 |
| MolScore: A scoring and evaluation framework for de novo drug design M Thomas, NM O'Boyle, A Bender, C De Graaf | | 2024 |
| Meeting Report: RSC-CICAG and RSC-BMCS 6th Artificial Intelligence in Chemistry Symposium M Thomas | | 2023 |
| Diversity-orientated synthesis of macrocyclic heterocycles using a double SN Ar approach P Raubo, RJ Carbajo, W McCoull, J Raubo, M Thomas Organic & Biomolecular Chemistry 19 (28), 6274-6290, 2021 | | 2021 |
| Meeting Report: RSC-CICAG and RSC-BMCS 5th Artificial Intelligence in Chemistry Conference NB O’Boyle Sosei Heptares, H Whittingham, RS Garcia, M Thomas | | |
| Towards Integrating Structure-Based Design with Deep Generative Models M Thomas, R Smith, S Heptares, G Park, NM O’Boyle, C De Graaf, ... | | |
Andreas BenderProfessor Molecular Informatics Cambridge; CITO Pangea Bio; Researcher Universitatea Babeș-BolyaiVerified email at cam.ac.uk
