Computational Biologist (Cheminformatics)

Crossing Hurdles; India; On-site; INR 10,526,000 - 14,473,000; Part time

Job summary

Crossing Hurdles is seeking a Computational Biology & Cheminformatics Expert for a remote contract.

You will analyze small-molecule and drug discovery datasets, curate and validate chemical and bio data, and support AI-driven platforms with SAR insights and lead optimization strategies.

Proficiency in Python, RDKit/KNIME/Schrödinger, and experience building tools and pipelines are essential for this role.

Qualifications

• Advanced degree in Computational Biology or related field.
• Strong Python coding with tool/pipeline development.
• Experience with RDKit, KNIME, or Schrödinger.
• Proven record in small-molecule drug discovery and virtual screening.

Responsibilities

• Analyze and interpret small-molecule and drug discovery datasets using computational biology, bioinformatics, and cheminformatics methods.
• Curate, annotate, and validate chemical and biological datasets to support AI-driven discovery platforms.
• Evaluate compound-target interactions and lead optimization strategies by integrating diverse data sources.
• Provide expert insights on structure-activity relationships and medicinal chemistry approaches.
• Build and implement code-based benchmark tasks reflecting realistic computational drug discovery scenarios.
• Develop reproducible environments and automated testing pipelines to ensure task correctness.

Skills

Computational Biology

Cheminformatics

Python

Git

Docker

Education

Advanced degree in Computational Biology or related field

Tools

RDKit

KNIME

Schrödinger

Git

Docker

Job description

Position: Computational Biology & Cheminformatics Expert

Type: Contract

Compensation: $80 - $110/hour

Location: Remote

Commitment: 10-40 hrs/week

Role Responsibilities

• Analyze and interpret small-molecule and drug discovery datasets using computational biology, bioinformatics, and cheminformatics methods.
• Curate, annotate, and validate chemical and biological datasets to support AI-driven discovery platforms.
• Evaluate compound-target interactions and lead optimization strategies by integrating diverse data sources.
• Provide expert insights on structure-activity relationships and medicinal chemistry approaches.
• Build and implement code-based benchmark tasks reflecting realistic computational drug discovery scenarios.
• Develop reproducible environments and automated testing pipelines to ensure task correctness.

Requirements

• Advanced expertise in Computational Biology, Cheminformatics, or related fields; advanced degree highly valued.
• Strong coding proficiency in Python with experience building tools and pipelines; familiarity with Git, GitHub, and Docker.
• Extensive experience with cheminformatics toolkits such as RDKit, KNIME, or Schr dinger.
• Proven track record in small-molecule drug discovery and virtual screening workflows.
• Comfort working with public chemical and bioactivity databases for scientific analysis.