Table 1 The prompts we use in this work. [FG], [FG1], and [FG2] refer to any functional group, and [VALUE] refers to a real number
From: Instruction multi-constraint molecular generation using a teacher-student large language model
Task | Prompt |
|---|---|
2FG | The molecule contains [FG1],[FG2] |
FG+LogP | The molecule contains [FG]. Its LogP is [VALUE] |
FG+QED | The molecule contains [FG]. It has a high QED score |
FG+SA | The molecule contains [FG]. It has good synthetic accessibility |
FG+DRD2 | The molecule contains [FG]. It is active to DRD2 |
FG+GSK3 | The molecule contains [FG]. It is active to GSK3 |
FG+BBB | The molecule contains [FG]. It can pass through the blood-brain barrier |
FG+HIA | The molecule contains [FG]. It can be absorbed by human intestinal |
FG+DRD2+QED | The molecule contains [FG]. It is active to DRD2. It has a high QED score |
FG+GSK3+QED | The molecule contains [FG]. It is active to GSK3. It has a high QED score |
FG+BBB+QED | The molecule contains [FG]. It can pass through the blood-brain barrier. It has a high QED score |
FG+HIA+QED | The molecule contains [FG]. It can be absorbed by human intestinal. It has a high QED score |
FG+DRD2+QED+SAs | The molecule contains [FG]. It is active to DRD2. It has a high QED score. It has good synthetic accessibility |
FG+GSK3+QED+SAs | The molecule contains [FG]. It is active to GSK3. It has a high QED score. It has good synthetic accessibility |
FG+BBB+QED+SAs | The molecule contains [FG]. It can pass through the blood-brain barrier. It has a high QED score. It has good synthetic accessibility |
FG+HIA+QED+SAs | The molecule contains [FG]. It can be absorbed by human intestinal. It has a high QED score. It has good synthetic accessibility |
BTK | The molecule can bind to BTK |
FGFR4 | The molecule can bind to FGFR4 |
KPCD3 | The molecule can bind to KPCD3 |
3CL | The molecule can bind to 3CL |