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药物研发与分子结合
通过预测小分子与靶蛋白的结合方式识别候选药物，包括亲和力预测与虚拟筛选。
排行榜
共计 19 个模型
基准测试
ChEBI-20
MolT5-large
PDBbind
Ensemble locally constant networks
LIT-PCBA
MIPE
ParaSurf
BioSNAP
DUD-E
L+M-24
Mol2Lang-VLM
PECAN
MISATO
DrugBank
DTIGN dataset
DGIDB::BLOCKER
DGIDB::AGONIST
GNBR::E-
Human
C.elegans
BindingDB
SIU
iNeuron
MaSIF-ligand
mCSM
Paragraph Expanded
DEKOIS 2.0
U2OS
Atom3D
BindingDB IC50
DeepDTA
QED
HierG2G
KIBA
SKEMPI v2
Sider
screening experiments
PDBbind v2013 core set
PDBbind v2016 core set
Pinder-Site
PDBbind v2019 holdout set
PRA310
PRA201
PLA 60%
PDBbind v2019 refined set
PLA 30%
Pinder-Pair
PIP
DAVIS
2016 Core Set
2019 Holdout Set
A→D
Bace
BBBP
BindingGYM
CASF-2016
ClinTox
CSAR NRC-HiQ dataset
patient drug response prediction
DRD2
DrugCentral
EITLEM
ESOL (Estimated SOLubility)
FreeSolv (Free Solvation)
2013 Core Set
LEP dataset
Lipophilicity (logd74)
MSP