Job Overview We are seeking a highly motivated and scientifically versatile Computational Drug Discovery & Synthetic Chemistry Scientist to support innovative pharmaceutical research spanning computer-aided drug design (CADD), computational chemistry, cheminformatics, computational toxicology, and synthetic route development.

What You'll Do Computational Drug Discovery & Molecular Design

Retrosynthetic Analysis & Synthetic Route Development

Patent & Literature-Aware Chemistry

Computational Toxicology & Safety Assessment

Cheminformatics, Data & Computational Platforms

Scientific Collaboration Key Responsibilities PhD in Computational Chemistry, Chemistry, Organic Chemistry, Medicinal Chemistry, Physical Chemistry, Pharmaceutical Sciences, Computational Biology, or a closely related discipline

Postdoctoral experience and/or approximately 1–5 years of relevant industry or research experience

Demonstrated hands-on experience applying computational methods to real-world drug discovery problems

Robust expertise in at least two major computational drug discovery areas, such as:

Molecular docking Virtual screening Pharmacophore modeling Molecular dynamics QSAR/QSPR Cheminformatics Computational ADMET Computational toxicology Machine learning/AI for drug discovery

Strong knowledge of organic chemistry and demonstrated ability to perform retrosynthetic analysis and develop synthetic routes for small molecules

Ability to independently evaluate the feasibility and practicality of proposed synthetic routes

Experience searching scientific literature and chemical/pharmaceutical patents





Strong understanding of molecular structure, chemical properties, protein–ligand interactions, reaction chemistry, and principles of drug discovery

Ability to integrate computational, chemical, and experimental information to make scientific recommendations

Strong scientific writing, communication, and presentation skills

Ability to work independently while collaborating effectively in multidisciplinary teams Qualifications & Requirements Education: PhD in Computational Chemistry, Chemistry, Organic Chemistry, Medicinal Chemistry, Pharmaceutical Sciences, or a related scientific discipline.

Experience: Postdoctoral experience and/or approximately 1–5 years of relevant industry or research experience. Candidates with exceptional academic, research, or industry experience may also be considered.

Preferred Qualifications Proficiency in Python or another scientific programming language

Experience with cheminformatics libraries such as RDKit

Experience with industry-standard molecular modeling platforms such as Schrödinger, MOE, OpenEye, or equivalent

Experience with molecular dynamics packages such as GROMACS, AMBER, NAMD, or equivalent

Experience developing QSAR,



ML, or deep-learning models for molecular properties, ADMET, or toxicity

Experience with computational toxicology and toxicity endpoint prediction

Experience with off-target prediction and biological pathway analysis

Experience developing chemical, biological, or toxicology databases

Experience developing computational platforms or automated workflows

Experience with AI-enabled drug discovery or generative chemistry

Experience searching and interpreting chemical and pharmaceutical patent landscapes

Familiarity with composition-of-matter, process, intermediate, and Markush claims

Experience developing alternative synthetic routes in response to existing literature or patent disclosures

Experience with process chemistry, route optimization, scale-up, impurity control, or CMC considerations

Experience working with HPC, cloud computing, or distributed computational environments

Peer-reviewed publications, patents, invention disclosures, or other demonstrated scientific contributions in computational drug discovery, synthetic chemistry, cheminformatics, or computational toxicology Application Process 1 Submit Application Complete the application form below with your details and CV 2 Initial Screening Our HR team will review your application and contact suitable candidates 3 Technical Interview Selected candidates will have a technical interview with the department head 4 Final Discussion Final round with senior leadership team and offer discussion

📌 Computational Drug Discovery & Synthetic Chemistry Scientist (Hyderabad)
🏢 HRV Pharma
📍 Hyderabad