Medicinal Chemistry 5

Retrosynthesis, reaction prediction, and mechanistic understanding to accelerate synthesis and discovery.

5 curated workflows. Each fans out to several tested Paramus tools.

• ADMET Liability Triage

  Triage a set of candidate molecules for early ADMET/developability liabilities by orchestrating structure standardization, physicochemical descriptors, rule-based flags (Lipinski/Veber/PAINS/reactive), and ML ADMET predictions, then ranking into keep/review/drop tiers.When to use: a user hands over SMILES/a library and asks which compounds to prioritize.Multi-tool WORKFLOW, not one call.

• Docking Pose Screen

  Screen and rank candidate ligands against a protein target by preparing structures, running molecular docking via a Paramus engine, and scoring/ranking poses with interaction analysis.When to use: a user asks “which of these compounds bind target X, and how?”.Multi-tool WORKFLOW with binding-plausibility judgment, not a single call.

• SAR Series Analysis

  Analyze a structure-activity relationship (SAR) series by aligning scaffolds, computing descriptors, correlating structural changes with activity, and surfacing activity cliffs and driving substituents using Paramus cheminformatics tools.When to use: a user has a series of analogs with activity data and asks “what drives potency?”.Multi-tool WORKFLOW with medicinal-chemistry judgment.

• Selectivity Off-Target Screen

  Screen candidate molecules for selectivity and off-target risk by predicting activity against anti-targets (hERG, CYPs, key receptors) and profiling similarity to known liabilities using Paramus BRAIN models, then flagging selectivity concerns.When to use: a user asks “is this compound selective / what might it hit off-target?”.Multi-tool WORKFLOW with safety-pharmacology judgment.

• Synthetic Accessibility Screen

  Screen candidate molecules for synthetic accessibility and route feasibility by computing SA scores, flagging problematic motifs, and estimating step complexity with Paramus tools, then ranking by make-ability.When to use: a user asks “which of these are realistic to synthesize?” before committing resources.Multi-tool WORKFLOW with synthesis judgment.