STRUCTURE-GUIDED PRIORITIZATION
Prioritize candidates with structure-specific pose context.
After early property, liability, and route review, selected candidates are evaluated against defined protein structures. Molara compares plausible pose hypotheses using structure-specific docking and reference-ligand context, helping prioritize which candidates and series should enter deeper structural review.
STRUCTURE-SPECIFIC CONTEXT
A strong molecular profile still needs a plausible 3D hypothesis.
Candidates that survive early property, liability, and route review are evaluated in defined protein structures. Molara compares predicted pose orientations, docking context, and reference-ligand or pharmacophore support to determine which candidates warrant deeper structural review.
Target, pose, score, protonation, and series provenance remain attached to each selected candidate, keeping the 3D prioritization traceable.
COMPOUND PROFILE → STRUCTURE-SPECIFIC DOCKING → DEEPER STRUCTURAL REVIEW
How candidates are prioritized in 3D
Selected candidates are evaluated through structure-specific docking, pose comparison, and reference-ligand context.
Structure-specific docking
Selected candidates are evaluated within defined receptor structures and binding-site coordinates.
Pose hypotheses
Candidate orientations are compared through staged docking to identify plausible pose hypotheses for deeper review.
Docking and reference-ligand consensus
Docking context is combined with reference-ligand or pharmacophore support, reducing reliance on a single score.
Pose and target provenance
Each selected candidate retains its structural target, selected pose, docking context, protonation state, and series assignment for downstream review.