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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
LIT-PCBA
MIPE
ParaSurf
BioSNAP
PECAN
DUD-E
L+M-24
Mol2Lang-VLM
MISATO
C.elegans
DrugBank
DTIGN dataset
DGIDB::BLOCKER
DGIDB::AGONIST
GNBR::E-
Human
BindingDB
SIU
MaSIF-ligand
iNeuron
mCSM
Paragraph Expanded
U2OS
Atom3D
BindingDB IC50
DeepDTA
PLA 30%
PDBbind v2013 core set
PDBbind v2016 core set
PDBbind v2019 holdout set
PDBbind v2019 refined set
AD
Pinder-Pair
Pinder-Site
PIP
patient drug response prediction
PLA 60%
PRA201
PRA310
QED
HierG2G
screening experiments
Sider
2019 Holdout Set
SKEMPI v2
2016 Core Set
CSAR NRC-HiQ dataset
DRD2
DEKOIS2.0
EITLEM
ESOL (Estimated SOLubility)
FreeSolv (Free Solvation)
DEKOIS 2.0
Davis
2013 Core Set
KIBA
DrugCentral
LEP dataset
Lipophilicity (logd74)
ClinTox
CASF-2016
BindingGYM
BBBP
MSP
BACE