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- ...software (e.g. AMBER, GROMACS, OpenMM, PLUMED, Schrödinger, OpenEye) Strong background in cheminformatics: molecular fingerprints, QSAR/QSPR, property prediction, scaffold analysis, cheminformatics libraries (e.g., RDKit, OpenBabel) Expert coding in at least one language...Suggested
- ...systems, gene activity profiling, and metabolomics. Apply regulatory relevance by predicting toxic effects through in‑silico methods (QSAR, exposure scenario analysis). Design and conduct research projects, including biomonitoring and development of adverse outcome...Suggested
$35 - $65 per hour
...learning how to analyze single-cell RNA-seq data. Solid understanding of computational chemistry, including virtual screening (classic QSAR modeling, structure based drug-discovery), library design, etc. Demonstrated ability to use and develop cutting edge statistical...SuggestedSummer workInternshipRemote work$141k - $188k
...cryo EM, X ray, and NMR structures to refine modeling and hypothesis generation.* Use docking, ligand based methods, machine learning, QSAR modeling, and data analytics to support campaigns across multiple targets.* Communicate complex computational results clearly and...SuggestedTemporary workLocal area- ...computational evaluation of new chemistries emerging from the medicinal chemistry team Build and apply cheminformatics descriptors and QSAR/QSPR models adapted for chemically modified oligonucleotides, moving beyond sequence‑only representations to capture the full...Suggested
$259.5k - $380.6k
...discovery challenges. Build and maintain a portfolio of analytical capabilities spanning classical methods to cutting-edge AI—including QSAR/QSPR modeling, molecular docking, free energy calculations, molecular dynamics, Bayesian experimental design, active learning, deep...SuggestedFull timeWork at officeFlexible hours- ...data mining in databases and literature Broad range of software proficiency as well as in silico predictive tools for toxicity, i.e., QSAR, OECD Board-certification preferred but not required Additional Information The compensation range described below is the range...SuggestedContract workTemporary work
- ...impact now and in the future. Expertise in molecular modeling techniques (docking, simulation, homology modeling, quantum mechanics, QSAR/ML, ligand‑ and structure‑based design) with modern software packages such as Schrodinger, OpenEye, CCG. Experience leading...SuggestedFor contractors
- ...embedding-based) o Shape and pharmacophore searching o Reaction-based and fragment-based enumeration o Docking and structure-based design o QSAR and ligand-based modeling o Active learning and iterative design strategies o Physics-based simulations (e.g., MD, FEP) Hands-on...Suggested
- ...predictions. Apply computational chemistry methods (DFT/MD/Monte Carlo) and interpret outputs to guide R&D decisions. Develop QSAR/QSPR models and analytics linking molecular features to target performance. Select/parameterize force fields; perform QM...SuggestedFull time
Schlumberger
Sugar Land, TX22 days ago $202.5k
...ligand-based design and modeling to drive new discovery processes. Leveraging state-of-the-art machine learning technologies such as QSAR modeling, de novo design tools, and reaction prediction algorithms, you will develop robust workflows and processes that enhance...Suggested$71k - $119k
...developing and documenting standard operating procedures (SOPs) that outline the TRA process and utilizing risk assessment tools such as the QSAR toolbox, read-across methodologies, and other risk assessment resources Conduct hazard identification, literature reviews, and...SuggestedFull timeTemporary workFlexible hours$145k - $180k
...a diversity of computational methods, including but not limited to docking, MD, free energy of binding methods, homology modeling, QSAR, pharmacophore modeling, QM methods, and cheminformatics Experience programming or scripting (Python experience preferred) Due...SuggestedFlexible hours$167k - $198k
...on experience in small-molecule drug discovery, with proven ability to apply molecular modeling, docking, free energy calculations, QSAR/ML, and cheminformatics to support compound design and progression. Strong record of working independently and delivering high-quality...SuggestedCasual workSummer holidayLocal areaFlexible hours- ...Collaborate with experimental groups to drive compound design and improve models using structure and ligand‑based drug design, AI/ML, QSAR modeling, QM methods, and protein structure prediction tools. Work with chemistry and biology team members to assimilate data from...SuggestedInternshipLocal area2 days per week3 days per week
GlaxoSmithKline
Providence, PA15 hours ago - ...metabolomics, and other omics‑based platforms. Develop approaches for MPS‑to‑in vivo extrapolation and computational toxicology integration (QSAR, machine learning, predictive modeling). Provide scientific oversight, technical review, and quality assurance for complex R&D...Work at officeLocal areaRemote workFlexible hours
Battelle
Columbus, OH15 hours ago - ...based screening o Molecular enumeration: Reaction-based enumeration, Fragment-based design and expansion o Ligand-based modeling: QSAR, similarity, clustering, active learning loops o Structure-based modeling: Docking, rescoring, pose prediction, structure-aware...Contract workRemote workShift workDay shift
Integrated Resources, Inc ( IRI )
South San Francisco, CA2 days ago - ...platform A3D3a: Adaptive, AI-augmented, Drug Discovery and Development. With experience in molecular generation, foundation models, and QSAR/QSPR modeling, the AI Computational Chemist will contribute to the discovery of novel cancer therapeutics as part of A3D3a. Led...Full timeLocal areaRemote workRelocation package
