POSE QUALITY AND STRUCTURAL REVIEW
Review compounds with clearer pose-quality context.
A promising structural hypothesis should not depend on a single docking score. Molara reviews selected poses across geometry, independent rescoring, electrostatic fit, interaction consistency, local relaxation, hydration, torsional strain, and pose fidelity. These signals are then consolidated into an auditable structural confidence assessment with explicit warnings and failure reasons.
Structural signals Molara reviews
GEOMETRY
Geometry and pose integrity
Bond geometry, internal clashes, protein overlap, valence consistency, and other pose-integrity checks are reviewed before deeper structural analysis.
RESCORING
Independent rescoring context
Selected poses receive an additional rescoring signal to test whether their structural ranking remains supported beyond the original docking score.
ELECTROSTATICS
Electrostatic and protonation fit
​Charge and polarity complementarity, repulsive contacts, hydrogen-bond geometry, buried unsatisfied polar atoms, and protonation consistency are assessed at pose level.
INTERACTIONS
Complementary interaction analysis
Protein–ligand contacts are characterized through independent interaction-analysis methods, including polar, hydrophobic, ionic, aromatic, and reference-supported interaction patterns.
RELAXATION
Local relaxation and pose drift
Restrained local relaxation is used to examine pose drift, ligand displacement, energy change, and continued protein proximity.
HYDRATION
Hydration and desolvation context
Water-site displacement, bridge-water loss, conserved-water disruption, and polar desolvation risk are reviewed as pose-level structural signals.
STRAIN
Torsional strain
Bound ligand geometry is reviewed for unsupported torsions, internal strain, and intramolecular clashes that may weaken confidence in the pose.
POSE CONFIDENCE
Pose fidelity and structural confidence
Reference-ligand alignment, pocket escape, protein clashes, interaction support, local-relaxation support, and evidence completeness are combined into a final structural-confidence assessment with explicit warnings and failure reasons.
Advance candidates with explicit structural confidence context.
Molara combines pose geometry, independent rescoring, electrostatic fit, interaction consistency, local relaxation, hydration, torsional strain, and pose fidelity into one traceable structural review.