Tiago Pereira

University of Coimbra — Portugal

Computer Science · Physical Sciences

6h-index173citations14works1.02yr avg
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Research Topics

Computational Drug Discovery Methods(14), Machine Learning in Materials Science(4), Protein Structure and Dynamics(3), Chemical Synthesis and Analysis(3), Receptor Mechanisms and Signaling(3)

Publications14 total

Deep learning for small-molecule drug discovery: From molecular design to clinical translation
Journal of Pharmaceutical Analysis·2025Open Access
ABIET: An explainable transformer for identifying functional groups in biological active molecules
Computers in Biology and Medicine·2025· 2 citedOpen Access
Artificial intelligence for prediction of biological activities and generation of molecular hits using stereochemical information
Journal of Computer-Aided Molecular Design·2023· 5 citedOpen Access
Enhancing reinforcement learning for <i>de novo</i> molecular design applying self-attention mechanisms
Briefings in Bioinformatics·2023· 4 citedOpen Access
FSM-DDTR: End-to-end feedback strategy for multi-objective De Novo drug design using transformers
Computers in Biology and Medicine·2023· 24 citedOpen Access
Artificial Intelligence for Prediction of Biological Activities and Generation of molecular hits using Stereochemical Information
Research Square (Research Square)·2023· 1 citedOpen Access
Deep generative model for therapeutic targets using transcriptomic disease-associated data—USP7 case study
Briefings in Bioinformatics·2022· 14 cited
Optimizing blood–brain barrier permeation through deep reinforcement learning for <i>de novo</i> drug design
Bioinformatics·2021· 22 citedOpen Access
Optimizing Recurrent Neural Network Architectures for De Novo Drug Design
2021· 6 cited
Diversity oriented Deep Reinforcement Learning for targeted molecule generation
Journal of Cheminformatics·2021· 82 citedOpen Access
Multi-Objective Deep Reinforcement Learning in Drug Discovery
Estudo Geral (Universidad de Coimbra)·2021· 1 cited
Multiobjective Reinforcement Learning in Optimized Drug Design
ESANN 2021 proceedings·2021· 1 citedOpen Access
End-to-end Deep Reinforcement Learning for Targeted Drug Generation
2020· 4 cited
Diversity Oriented Deep Reinforcement Learning for Targeted Molecule Generation
Research Square (Research Square)·2020· 7 citedOpen Access

Frequent Co-authors

Joel P. Arrais(13), Maryam Abbasi(12), Bernardete Ribeiro(6), Rita I. Oliveira(4), Romina A. Guedes(3), Jorge A. R. Salvador(3), José Luís Oliveira(2), Beatriz P. Santos(2), Nelson R. C. Monteiro(1), Ana Catarina D. Machado(1), Maryam Abbasi(1), Jorge A.R. Salvador(1)