Question
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| Answer
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stringlengths 17
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| SampleMethod
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300
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You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Target Molecule (Smiles): Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(O)c1)C(C)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(O)c1)C(C)(C)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Target Molecule (Smiles): Fc1ccc(cc1-c1cncnc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1ccc(cc1-c1cncnc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Target Molecule (Smiles): O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CC
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CC
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Target Molecule (Smiles): Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Target Molecule (Smiles): O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CCN(CC1)C(=O)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CCN(CC1)C(=O)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Target Molecule (Smiles): Clc1cc2CC(N=C(NC(Cc3cscc3-c3n[nH]cc3)C(=O)[O-])c2cc1)(C)C
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
Clc1cc2CC(N=C(NC(Cc3cscc3-c3n[nH]cc3)C(=O)[O-])c2cc1)(C)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Target Molecule (Smiles): S1CC(=NC1(c1cc(ccc1)-c1cc(OC)ccc1)c1ccncc1)N
BACE-1 Inhibit:
|
<boolean>No</boolean>
|
S1CC(=NC1(c1cc(ccc1)-c1cc(OC)ccc1)c1ccncc1)N
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule can inhibit (Yes) the Beta-site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) or cannot inhibit (No) BACE1. Consider all molecular properties provided to assess the compound's potential as a therapeutic agent for Alzheimer's disease.
Examples:
Target Molecule (Smiles): O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1
BACE-1 Inhibit:
|
<boolean>Yes</boolean>
|
O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1
|
random
| 0
|
smiles
|
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