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Drug Discovery datasets
archive 2025-07-2826 datasets carry the task tag "Drug Discovery" (the task itself: Drug Discovery), ordered by the archive's paper count. Page 1 of 1: 26 shown of 26. Facet routes are this site's own (the archive records the tag string, not a page).
The archive holds 12,214 dataset rows; 12,172 are listed. 6 are withheld from every listing and count here as vandalised before snapshot (6 with contact-centre spam in the title, 0 with a spam description on a row that has no homepage, no paper and no papers counted; none with more than 1 paper, 0 with a benchmark), listed in withheld.json; 1 listed row carries a vandalised description, withheld on its page. This gate never withholds a row with a homepage or a paper that resolves, and a clean description; the content rules below withhold a row whose name is spam whatever else it carries. The gate is a phrase list: these are the rows it caught, not a claim that the rest is clean. Before that gate, the site's content rules withhold 36 more rows (invite-code, gambling, travel-booking, contact-centre and similar spam in the name or on a row with nothing real behind it); they have no page and are listed in withheld.json.
Filter 51 task tags shown of 3,717, by dataset count; the full filter by modality, task and language is on /datasets
All 12,172
Question Answering 413Semantic Segmentation 347Object Detection 332Image Classification 283Classification 222Text Classification 167Language Modelling 166Text Generation 162Visual Question Answering (VQA) 144Named Entity Recognition (NER) 130Pose Estimation 124Anomaly Detection 119Action Recognition 115Instance Segmentation 111Sentiment Analysis 104Text Summarization 98Domain Adaptation 96Speech Recognition 96Reading Comprehension 95Information Retrieval 932D Object Detection 92Image Retrieval 87Machine Translation 82Relation Extraction 822D Semantic Segmentation 81Natural Language Inference 81Image Captioning 79Image Generation 79Depth Estimation 77Node Classification 75Natural Language Understanding 72Autonomous Driving 70Code Generation 70Object Tracking 693D Object Detection 67Face Recognition 67Link Prediction 67Person Re-Identification 65Data Augmentation 63Multi-Task Learning 593D Reconstruction 58Common Sense Reasoning 56Recommendation Systems 56Video Understanding 56Optical Character Recognition (OCR) 55Graph Classification 54Abstractive Text Summarization 52Emotion Recognition 52Medical Image Segmentation 52Word Embeddings 52Drug Discovery 26
Drug Discovery datasets 1–26 of 26
QM9 provides quantum chemical properties (at DFT level) for a relevant, consistent, and comprehensive chemical space of small organic molecules.
76 papers · 9 benchmarks
The Tox21 data set comprises 12,060 training samples and 647 test samples that represent chemical compounds.
30 papers · 4 benchmarks
The BBBP dataset comes from a study focused on modeling and predicting the permeability of the blood-brain barrier.
28 papers · 5 benchmarks
ESOL is a water solubility prediction dataset consisting of 1128 samples.
25 papers · 4 benchmarks
The FreeSolv database offers a curated collection of experimental and calculated hydration-free energies for small molecules in water.
24 papers · 2 benchmarks
The BACE dataset focuses on inhibitors of human beta-secretase 1 (BACE-1).
22 papers · 4 benchmarks
The HIV dataset was introduced by the Drug Therapeutics Program (DTP) AIDS Antiviral Screen, which tested the ability to inhibit HIV replication for over 40,000 compounds.
20 papers · 5 benchmarks
SIDER contains information on marketed medicines and their recorded adverse drug reactions.
19 papers · 3 benchmarks
The ClinTox dataset compares drugs approved by the FDA and drugs that have failed clinical trials for toxicity reasons.
19 papers · 3 benchmarks
QED is a linguistically principled framework for explanations in question answering.
15 papers · 1 benchmark
ToxCast is an initiative by the U.S.
15 papers · 4 benchmarks
The Maximum Unbiased Validation (MUV) dataset is a benchmark dataset selected from PubChem BioAssay.
12 papers · 3 benchmarks
BindingDB (The Binding Database)
BindingDB is a public, web-accessible database of measured binding affinities, focusing chiefly on the interactions of protein considered to be drug-targets with small, drug-like molecules.
10 papers · 2 benchmarks
Dataset Description: The interaction of 72 kinase inhibitors with 442 kinases covering >80% of the human catalytic protein kinome.
6 papers · 3 benchmarks
Benchmark for de novo molecular design
5 papers · 0 benchmarks
Dataset Description: Toward making use of the complementary information captured by the various bioactivity types, including IC50, K(i), and K(d), Tang et al.
5 papers · 1 benchmark
CausalBench is a comprehensive benchmark suite for evaluating network inference methods on large-scale perturbational single-cell gene expression data.
4 papers · 0 benchmarks
LIT-PCBA(ALDH1) (ALDH1 target of LIT-PCBA Dataset)
Comparative evaluation of virtual screening methods requires a rigorous benchmarking procedure on diverse, realistic, and unbiased data sets.
4 papers · 1 benchmark
LIT-PCBA(KAT2A) (KAT2A target of LIT-PCBA Dataset)
Comparative evaluation of virtual screening methods requires a rigorous benchmarking procedure on diverse, realistic, and unbiased data sets.
4 papers · 1 benchmark
LIT-PCBA(MAPK1) (MAPK1 target of LIT-PCBA Dataset)
Comparative evaluation of virtual screening methods requires a rigorous benchmarking procedure on diverse, realistic, and unbiased data sets.
4 papers · 1 benchmark
The lipophilicity database refers to a collection of information related to the lipophilic properties of various molecules.
4 papers · 1 benchmark
PCBA dataset 11 is a collection of high-quality dose-response data, formulated as a multitask learning benchmark from 128 high-throughput screening (HTS) assays.
4 papers · 2 benchmarks
DrugBank (DrugBank 6.0: the DrugBank Knowledgebase for 2024)
Abstract: First released in 2006, DrugBank (https://go.drugbank.com) has grown to become the 'gold standard' knowledge resource for drug, drug-target and related pharmaceutical information.
3 papers · 1 benchmark
LIT-PCBA(ESR1_ant) (ESR1_ant target of LIT-PCBA Dataset)
Comparative evaluation of virtual screening methods requires a rigorous benchmarking procedure on diverse, realistic, and unbiased data sets.
3 papers · 1 benchmark
ImDrug is a comprehensive benchmark with an open-source Python library which consists of 4 imbalance settings, 11 AI-ready datasets, 54 learning tasks and 16 baseline algorithms tailored for imbalanced learning.
2 papers · 0 benchmarks
approved_drug_target (Approved Drug SMILES and Protein Sequence Dataset)
This dataset provides a curated collection of approved drug Simplified Molecular Input Line Entry System (SMILES) strings and their associated protein sequences.
1 paper · 0 benchmarks
Paper counts and descriptions are the archive's, frozen 2025-07-28; no citation counts, no stars, no trending. Sorting by "most cited" or "newest" was a live-site feature the archive does not carry.