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Discovery is slowed by late recognition that proposed molecules are hard to make or underperform at the target. Rule‑based filters and classic QSAR under‑explore chemical space and ignore synthesizability early. Modern generative models—conditioned by structure, ligand data, and rich molecular representations—can propose novel, makeable candidates while predictive models triage by activity and basic developability (including ADMET: absorption, distribution, metabolism, excretion, toxicity). Adding target/structure enablement, calibrated uncertainty, and FTO‑aware novelty triage improves decision‑quality and reduces wasted synthesis.
We are looking for generative and predictive methods that propose synthesizable small molecules for agricultural targets and robustly prioritize them in silico.
- Calibrated uncertainty & domain‑of‑applicability for all predictions
- Fragment‑based & scaffold‑constrained generation (fragment/RECAP spaces)
- Generative models with integrated synthesizability constraints
- Graph & 3D molecular representation learning (equivariant GNNs)
- Ligand‑based bioactivity–guided generation (QSAR + generative)
- Multi‑objective molecular optimization (binding, SA, diversity)
- Predictive ADMET & physicochemical modeling (solubility, logP, pKa)
- Structure‑based binding affinity prediction (docking + ML rescoring)
- Structure‑based generative modeling (diffusion/VAEs conditioned on targets)
- Target/structure enablement for ag targets (homology/cryo‑EM/X‑ray)
- Benchmarking or clear differentiator.
- Experience with small molecules and protein inhibition.
- Estimate of time for running through their process to identify small molecule prohibitors (i.e. months, years). Number of iterative cycles to be successful. The ideal timeline would be protein inhibition within the nanomolar range of 6 months.
- Focused on protein inhibitors
- Overly focused in one area of biology (i.e Oncology or RNAI). Flexibility is needed.
At Corteva we use the science of the lab and the land to maximize productivity and sustainability of the world's farmland.
We accomplish this through collaborating with thought leaders and innovators around the world to access and develop the most innovative technologies and rapidly deploying those through organizations that are good stewards of those technologies.
Join us and other thought leaders from around the world to stimulate the development of groundbreaking and sustainable solutions.
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