Ligand_0168

Rank #2

Target: HIV-1 Protease | Class: Generated De Novo Candidate

Docking Score

-10.384kcal/mol

Screening Status

Review

Molecular Descriptors

QED

0.58

Ref: 0 to 1

Synthetic Acc. (SA)

4.00

Ref: Lower is easier

Mol. Weight

430.6Da

Ref: Lipinski: < 500

logP

6.81

Ref: Lipinski: < 5

Lipinski Violations

Ref: Count

GI Absorption

Moderate

Ref: Screening output

BBB Permeant

Unknown

Ref: Screening output

Novelty

Novel

Ref: Generated-set comparison

Canonical Representations

SMILES

CC1(C)C=CC=CC=C(SC2=C(O)OC(c3ccccc3)(c3ccccc3)CC2=O)C1

2D Ligand Structure

2D Structure

Rendering molecule...

Ligand_0168

Docking Evidence

AutoDock Vina Score-10.384

Top 25% Threshold-9.251

Compared to Mean-1.783 kcal/mol

Compared to Median-1.581 kcal/mol

This candidate falls within the high-affinity region of the generated docking distribution based on the reported top 25% threshold.

Molecular Artifacts

Ligand Structure

/structures/ligands/lig_0168_docked.pdb

Receptor Structure

/structures/receptor_1hvr_ab.pdb

Interpretation Notes

Second-ranked generated candidate from the final Vina-scored docking set.