Associate Director, AI/ML Cheminformatics
Associate Director, AI/ML Cheminformatics
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Job Description
Job Description
Position Description
We are seeking an experienced and skilled Cheminformatician and AI/ML data scientist to join the Cheminformatics group within Modeling and Informatics (M&I) at our Boston/Cambridge sites. This role requires exceptional interpersonal and problem-solving skills as well as the ability to translate scientific needs into actionable plans for implementing data workflows and infrastructure that accelerate the decision-making process from hit identification to clinical candidate delivery across different therapeutic areas and modalities at our company.
M&I is a diverse and inclusive team within the Research Laboratories Discovery Chemistry organization comprising approximately 60 computational chemists cheminformaticians and data scientists. We leverage cutting-edge capabilities in structure-based modeling predictive science and AI/ML to drive drug design and development globally with a proven track record of pipeline impact. The selected candidate will work closely with the M&I team and world-class chemistry teams on innovative science that has a wealth of opportunities to impact drug discovery and ultimately save and improve patient lives.
Key responsibilities will include:
Develop and implement effective AI/ML cheminformatics and bioinformatics workflows to impact all aspects of the early target discovery including library design tool compound selection and target prioritization etc.
Analyze and integrate internal and external knowledge to facilitate biological and chemical signature identification and enable target and biomarker discovery.
Apply novel ML statistics and cheminformatics techniques to improve hit identification and hit-to-lead processes for different screening technologies (mRNA display DNA-Encoded Libraries high-throughput screening virtual screening).
Deliver optimized informatics algorithms and workflows to expedite drug discovery pipelines for a broad portfolio of modalities such as small molecules peptides and targeted protein degraders.
Identify opportunities and collaborate with research scientists IT specialists and data scientists to find creative cheminformatics solutions to data workflow infrastructure analysis and modeling challenges.
Lead aspects of capability builds while participating in cross-functional matrix teams to advance computational drug discovery at our company.
Identify and evaluate new cheminformatics and AI/ML technology and software from commercial sources open innovation or external collaborations.
Effectively communicate scientific results internally and externally through presentations and publications.
Provide scientific mentoring and training to maximize team impact on pipeline and capability deliverables.
Position Qualifications:
Education Minimum Requirement:
Ph.D. Masters or Bachelors degree in cheminformatics bioinformatics computational chemistry chemistry chemical engineering or related fields
Required Experience and Skills:
PhD and 4 years of experience applying cheminformatics and AI/ML approaches to problem-solving in drug discovery industry including data mining method implementation and workflow automation or 8 years with a Masters degree and 12 years with Bachelors degree.
Comprehensive knowledge of drug discovery and medicinal chemistry with the ability to effectively communicate with collaborative scientists from diverse backgrounds.
Broad understanding of modern data science methods particularly machine learning in advancing drug discovery (e.g. predictive modeling generative modeling active learning explainable ML).
Excellent oral and written communication skills with the ability to positively influence team decisions.
Strong problem-solving skills with meticulous attention to detail.
Track record of scientific publications in peer-reviewed journals.
Proficiency in scripting (Python and/or R) SQL and cheminformatics toolkits (OEChem RDKit etc) with practical application of these skills.
Expertise in machine learning libraries (TensorFlow Keras PyTorch Pandas Scikit-Learn etc).
Familiarity with workflow applications and data analytics software (Pipeline Pilot Knime Spotfire).
Preferred Experience and Skills:
Leadership and people management experience.
Expertise in data analysis and modeling in fields such as target identification DNA-encoded libraries mRNA display screening virtual screening screening hit identification lead optimization modality drug design high-throughput experimentation.
Experience with IT infrastructure such as database systems cloud computing (such as Databricks AWS) and high-performance computing in Linux environments.
Experience leading scientific initiatives or capability builds in a matrixed environment relevant to drug discovery.
As an Equal Employment Opportunity Employer we provide equal opportunities to all employees and applicants for employment and prohibit discrimination on the basis of race color age religion sex sexual orientation gender identity national origin protected veteran status disability status or other applicable legally protected a federal contractor we comply with all affirmative action requirements for protected veterans and individuals with disabilities. For more information about personal rights under the U.S. Equal Opportunity Employment laws visit:
We are proud to be a company that embraces the value of bringing together talented and committed people with diverse experiences perspectives skills and backgrounds. The fastest way to breakthrough innovation is when people with diverse ideas broad experiences backgrounds and skills come together in an inclusive environment. We encourage our colleagues to respectfully challenge one anothers thinking and approach problems collectively.
Learn more about your rights including under California Colorado and other US State Acts
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Our company is committed to inclusion ensuring that candidates can engage in a hiring process that exhibits their true capabilities. Please click here if you need an accommodation during the application or hiring process.
As an Equal Employment Opportunity Employer we provide equal opportunities to all employees and applicants for employment and prohibit discrimination on the basis of race color age religion sex sexual orientation gender identity national origin protected veteran status disability status or other applicable legally protected a federal contractor we comply with all affirmative action requirements for protected veterans and individuals with disabilities. For more information about personal rights under the U.S. Equal Opportunity Employment laws visit:
We are proud to be a company that embraces the value of bringing together talented and committed people with diverse experiences perspectives skills and backgrounds. The fastest way to breakthrough innovation is when people with diverse ideas broad experiences backgrounds and skills come together in an inclusive environment. We encourage our colleagues to respectfully challenge one anothers thinking and approach problems collectively.
Learn more about your rights including under California Colorado and other US State Acts
U.S. Hybrid Work Model
Effective September 5 2023 employees in office-based positions in the U.S. will be working a Hybrid work consisting of three total days on-site per week Monday - Thursday although the specific days may vary by site or organization with Friday designated as a remote-working day unless business critical tasks require an on-site Hybrid work model does not apply to and daily in-person attendance is required for field-based positions; facility-based manufacturing-based or research-based positions where the work to be performed is located at a Company site; positions covered by a collective-bargaining agreement (unless the agreement provides for hybrid work); or any other position for which the Company has determined the job requirements cannot be reasonably met working remotely. Please note this Hybrid work model guidance also does not apply to roles that have been designated as remote.
San Francisco Residents Only:We will consider qualified applicants with arrest and conviction records for employment in compliance with the San Francisco Fair Chance Ordinance
Los Angeles Residents Only:We will consider for employment all qualified applicants including those with criminal histories in a manner consistent with the requirements of applicable state and local laws including the City of Los Angeles Fair Chance Initiative for Hiring Ordinance
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Merck & Co. Inc. Rahway NJ USA also known as Merck Sharp & Dohme LLC Rahway NJ USA does not accept unsolicited assistance from search firms for employment opportunities. All CVs / resumes submitted by search firms to any employee at our company without a valid written search agreement in place for this position will be deemed the sole property of our company. No fee will be paid in the event a candidate is hired by our company as a result of an agency referral where no pre-existing agreement is in place. Where agency agreements are in place introductions are position specific. Please no phone calls or emails.
Employee Status:
RegularRelocation:
DomesticVISA Sponsorship:
YesTravel Requirements:
10%Flexible Work Arrangements:
Not ApplicableShift:
Not IndicatedValid Driving License:
NoHazardous Material(s):
n/aRequired Skills:
Artificial Intelligence (AI) Artificial Intelligence (AI) Biochemistry Bioinformatics Business Business Intelligence (BI) Chemical Engineering Cheminformatics Chemistry Chemometrics Cloud Computing Computational Chemistry Data Analysis Database Design Data Engineering Data Modeling Data Science Data Visualization Deep Learning Drug Design Drug Discovery Process External Collaboration Informatics Information Technology (IT) Infrastructure Lead Optimization 16 morePreferred Skills:
AWS AI Services LinuxJob Posting End Date:
06/5/2025*A job posting is effective until 11:59:59PM on the day BEFOREthe listed job posting end date. Please ensure you apply to a job posting no later than the day BEFORE the job posting end date.
Required Experience:
Director
Employment Type
Full-Time
