Papers

PDB-wide collection of binding data: current status of the PDBbind database.

Continuous Automated Model EvaluatiOn (CAMEO) complementing the critical assessment of structure prediction in CASP12.

Evaluating Protein Transfer Learning with TAPE.

Highly accurate protein structure prediction with AlphaFold.

FLIP: Benchmark tasks in fitness landscape inference for proteins

AlphaFold Protein Structure Database: massively expanding the structural coverage of protein-sequence space with high-accuracy models.

ProtGPT2 is a deep unsupervised language model for protein design.

ProtTrans: Toward Understanding the Language of Life Through Self-Supervised Learning.

Robust deep learning-based protein sequence design using ProteinMPNN.

Evolutionary-scale prediction of atomic-level protein structure with a language model.

De novo design of protein structure and function with RFdiffusion.

PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences.

AlphaFold Protein Structure Database in 2024: providing structure coverage for over 214 million protein sequences.

Chai-1: Decoding the molecular interactions of life

Protein language models learn evolutionary statistics of interacting sequence motifs.

Boltz-1 Democratizing Biomolecular Interaction Modeling

Simulating 500 million years of evolution with a language model.

Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction

Protein Design Enters the Artificial Intelligence Era: Foundations, Tools, and Emerging Paradigms.

Research progress of artificial intelligence in high-throughput drug screening.

Artificial Intelligence in Selected Domains of Drug Discovery: A Critical Narrative Review.

A multi-modal co-attention model for accurate drug-target interaction prediction.