Medicinal Inorganic Chemistry: Ligand Design Objectives and Principles
Bibliographic record
Abstract
Abstract Metal‐based pharmaceutical agents are composed of one or more metal ions and at least one ligand. Additional molecular substituents may include targeting moieties, linking groups, antioxidants, or pendant carbohydrates, or some combination of these. There are two main applications of metal‐based pharmaceutical agents: diagnostic and therapeutic. Ligand requirements for the two streams of development differ in some important ways, but are still based on the same basic principles for molecular design, including consideration of thermodynamic and hydrolytic stability, pharmacokinetics, molecular weight and charge, lipophilicity and hydrophilicity, aqueous solubility, functional groups, and ligand nontoxicity (sometimes achieved by using naturally occurring binding groups). Examples of the principles that are discussed in this article include Gd(III)‐based magnetic resonance imaging (MRI) contrast agents, Cu(II)‐clotrimazole, proposed as an antiparasitic agent,67Ga‐citrate for tumor imaging, and99 mTc(I)‐sestamibi for cardiac imaging.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 0.002 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".