Submission Details
Molecule(s):
O=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1
NC(=O)c1cccc(S(=O)(=O)N2CC[C@@H](CC(=O)O)[C@@H](/C=C3\NCCc4cc(F)ccc43)C2)c1
CC(C)OC(=O)NC[C@H](C)OC(=O)Nc1ccc(Cl)cc1
O=C(O)[C@@H]1CCCN1C(=O)C[C@@H](CNC(=O)[C@@H]1CSCN1)c1ccc(Cl)cc1
O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCCn1ccnc1
O=C(NC[C@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1)Nc1cccnc1
O=C1O[C@@H](N2C(=O)CC[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc21
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O
N#Cc1cccc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)c1
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2Cl)N1
CSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N(C)CC(N)=O
Design Rationale:
Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0.4 Tanimoto score fragment ID is listed).