DOCKSTRING bundles an AutoDock Vina wrapper, a 260K-molecule docking dataset across 58 protein targets, and pharmaceutically relevant benchmarks for regression, virtual screening, and de novo design.
GuacaMol provides an open-source benchmarking framework with 5 distribution-learning and 20 goal-directed tasks to standardize evaluation of de novo molecular design models.
MoleculeNet introduces a large-scale benchmark suite for molecular machine learning, curating over 700,000 compounds across 17 datasets with standardized metrics, data splits, and featurization methods integrated into the DeepChem open-source library.
MolGenBench introduces a comprehensive benchmark for evaluating molecular generative models in realistic drug discovery settings, spanning de novo design and hit-to-lead optimization across 120 protein targets with 220,005 experimentally validated actives.
MolScore is an open-source framework that unifies scoring functions, evaluation metrics, and benchmarks for generative molecular design, with configurable objectives and GUI support.
A large-scale benchmark of 25 molecular optimization methods on 23 oracles under constrained oracle budgets, showing that sample efficiency is a critical and often neglected dimension of evaluation.
A comprehensive survey classifying molecular representation learning foundation models by input modality (sequence, graph, 3D, image, multimodal) and analyzing four pretraining paradigms for drug discovery tasks.
Introduces TamGen, a target-aware molecular generation method using a pre-trained GPT-like chemical language model with protein structure conditioning. A Design-Refine-Test pipeline discovers 14 inhibitors against tuberculosis ClpP protease, with IC50 values as low as 1.9 uM.
Proposes a benchmark for de novo drug design using SMINA docking scores across eight drug targets, revealing that popular generative models fail to outperform random ZINC subsets.
Tartarus introduces a modular suite of realistic molecular design benchmarks grounded in computational chemistry simulations. Benchmarking eight generative models reveals that no single algorithm dominates all tasks, and simple genetic algorithms often outperform deep generative models.
This paper benchmarks 24 machine and deep learning methods on activity cliff compounds (structurally similar molecules with large potency differences) across 30 macromolecular targets. Traditional ML with molecular fingerprints consistently outperforms graph neural networks and SMILES-based transformers on these challenging cases, especially in low-data regimes.
ZINC-22 is a multi-billion-scale public database containing over 37 billion make-on-demand molecules. It utilizes distributed infrastructure and specialized search algorithms to support modern ultra-large virtual screening campaigns.