Computational Biology & Cheminformatics Expert

Micro1; India; Remote; INR 2,480,000 - 4,408,000; Part time

Job summary

Cashback24x7 is seeking a Computational Biology & Cheminformatics Expert for a remote contractor role. You will apply domain knowledge to train next-generation AI systems, shaping how models learn and reason with high-quality real-world data.

Responsibilities include analyzing datasets, curating public chemical data, evaluating SAR/ADMET, and building reproducible environments (Docker) for benchmarking. Strong Python and tool familiarity are required.

Qualifications

• Advanced expertise in Computational Biology, Cheminformatics, Medicinal Chemistry or Biochemistry.
• Advanced degree (PhD, MSc, PharmD) highly valued but not strictly required.
• Strong coding proficiency in Python beyond analysis scripts; familiarity with Git, GitHub, and Docker is a plus.

Responsibilities

• Analyze and interpret small-molecule and drug discovery datasets using computational biology and cheminformatics methods.
• Curate and validate chemical and biological datasets (e.g., ChEMBL, PubChem, DrugBank) for AI-driven platforms.
• Evaluate compound–target interactions, ADMET properties, and lead optimization strategies.

Skills

Computational Biology

Cheminformatics

Medicinal Chemistry

Biochemistry

AI-assisted coding tools

Education

PhD or MSc or PharmD (valued)

Tools

RDKit

KNIME

Schrödinger

OpenEye

MOE

Job description

Job Description

Role Title: Computational Biology & Cheminformatics Expert

Role Type: Contractor

Location: Remote

micro1 is engaging Computational Biology & Cheminformatics Experts to contribute their expertise to a customer’s computational drug discovery project. In this role, you'll apply your expertise to help train next-generation AI systems. Your work will shape how models learn, reason, and perform through high-quality, real‑world input. No prior experience in AI is required — your domain knowledge is what matters.

Scope of Work

Analyze and interpret small-molecule and drug discovery datasets using advanced computational biology, bioinformatics, and cheminformatics methods.

Curate, annotate, and validate chemical and biological datasets (e.g., ChEMBL, PubChem, DrugBank) to support AI-driven discovery platforms.

Evaluate compound‑target interactions, ADMET properties, and lead optimization strategies by integrating chemical, biological, and clinical data sources.

Provide expert insights on structure‑activity and structure‑property relationships (SAR/SPR), medicinal chemistry approaches, and experimental design considerations.

Build and implement code‑based benchmark tasks (e.g., terminal/CLI‑based environments) that reflect realistic computational drug discovery scenarios.

Develop reproducible environments (e.g., using Docker) and automated testing pipelines to ensure task correctness and solvability.

Assess and review AI‑generated outputs for scientific rigor, accuracy, and practical relevance, delivering detailed written feedback and recommendations.

Preferred Qualifications

Advanced expertise in Computational Biology, Cheminformatics, Medicinal Chemistry, Biochemistry, or related fields; advanced degree (PhD, MSc, PharmD) highly valued but not strictly required.

Strong coding proficiency in Python (beyond analysis scripts), with hands‑on experience building tools, pipelines, or testable code; familiarity with Git, GitHub, and Docker.

Extensive experience with cheminformatics toolkits and platforms such as RDKit, KNIME, Schrödinger, OpenEye, or MOE.

Proven track record in small‑molecule drug discovery, SAR/QSAR evaluation, ADMET prediction, or virtual screening workflows.

Comfort working with public chemical and bioactivity databases and integrating diverse datasets for scientific analysis.

Demonstrated ability to clearly communicate complex chemical and biological concepts in written feedback and reports.

Experience participating in multidisciplinary and/or remote projects; familiarity with AI‑assisted coding tools is a plus.