3 Qsar Jobs

Overview: Molecule AI, an innovative AI-based drug discovery company, seeks a Computational Scientist skilled in molecular modelling, molecular dynamics (MD) simulations, and machine learning for drug discovery. This role involves developing and evaluating computational methods for molecular property prediction, utilising molecular modelling for drug discovery, and working with AI models for de novo drug design. Relevant areas of experience include the direct application of MD to drug discovery, computer-aided drug design, molecular modelling and medicinal chemistry. Specific knowledge of any of these areas is less critical, and higher weightage will be placed on solid research skills and a history of innovation and accomplishment. Qualifications: Ph.D./M.Sc. from a reputed institution or university in a related field with a focus on drug discovery. Post-doctoral experience is desirable but not mandatory. Expertise in molecular modelling, MD simulations, and free energy calculations. Proficient in Python. Strong problem-solving and communication skills. Key Responsibilities: Computational Chemist in Drug Discovery 1. Molecular Modeling & Drug Design Conduct molecular docking (AutoDock, Unidock) to predict binding modes of small molecules. Perform virtual screening of compound libraries to identify potential hits. Use molecular dynamics (MD) simulations (GROMACS, AMBER, etc) to study protein-ligand interactions. Perform structure-based drug design (SBDD) and ligand-based drug design (LBDD). Predict ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) properties using machine learning algorithms & AI-based approaches. 2. Cheminformatics & Data Analysis Analyze structure-activity relationships (SAR) to guide medicinal chemistry efforts. Apply machine learning (ML) & AI-based approaches for predictive modeling (QSAR, deep learning). Work with large chemical databases (ChEMBL, PubChem, ZINC) to extract relevant data. Develop pharmacophore models to identify key molecular features for activity. 3. Protein Modeling & Bioinformatics Perform homology modeling for proteins with unknown structures. Predict protein-ligand & protein-protein interactions. Analyze protein dynamics & conformational changes relevant to drug binding. 4. Collaboration with Experimental Teams Work closely with medicinal chemists to optimize lead compounds. Support biologists & pharmacologists in interpreting biochemical assay data. Validate computational predictions with experimental results (X-ray crystallography, NMR, biochemical assays). 5. Software & Tools Development Develop custom scripts (Python, & others) for data analysis & automation. Use quantum mechanics/molecular mechanics (QM/MM) for detailed electronic structure analysis. Stay updated with emerging computational tools (AlphaFold, DeepChem, DiffDock). 6. Documentation & Reporting Prepare technical reports & presentations for stakeholders. Maintain detailed records of computational experiments. Contribute to scientific publications and patent applications. The right candidate will have 2-5 years of industrial work experience and strong coding ability. **Interested candidates can send their CVs to info@moleculeai.com or priyanka.balodi@moleculeai.net to apply for this position.

Ashland India Private Ltd Are you the kind of person that is always thinking, sketching, seeking, and adjusting? Who needs to understand how things work and then figure out how they can work better? Are you a passionate, tenacious, solver who loves to work with others who share your drive? Are you positive, constructive, and ingenious? Are you always solving? Then we’d like to meet you and bet you’d like to meet us. Ashland has an exciting opportunity for a REACH Toxicologist to join our Ashland Ingredients business at our Poland, Warsaw site. This is a very visible, significant role within the Company and the R&D function. This position will report to Sr. Manager Regulatory Affairs EMEA. The responsibilities of the position include, but are not limited to, the following: REACH (Registration, Authorisation, Restriction and Evaluation) compliance Gather and evaluate data for substances to be registered, identify data gaps and conduct read across assessments. Initiate and coordinate testing, or activities needed to address data gaps. Develop Exposure Scenarios for substances to be registered. Strategize to complete the Registration Dossier and submit to ECHA in a timely fashion, so that commercial REACH compliance needs are met. Update and carry out maintenance for continued compliance of already registered substances. Support responses to REACH questions from R&D, customers and commercial teams. REACH Support Provide support for analysis of REACH restricted substances and Substances of Very High Concern (SVHCs), including safety assessments of viable alternatives for Ashland’s raw materials and products. Support the provision of exposure scenario annexes for extended safety data sheets. Represent and defend Ashland’s position in REACH registration consortia meetings. Manage REACH data sharing activities Toxicology Consultation Provide support for hazard assessments of key chemicals. Conduct risk assessments for end uses. Provide written expert opinions. Provide technical support for toxicology-related R&D, commercial and customer responses. Develop and manage appropriate toxicological testing strategies; and support the coordination of non-REACH related testing. External Representation Represent Ashland at and participate in selected industry (e.g. cefic) and/or technical associations. Participate in professional development to stay current and up to date with the quickly evolving regulatory and toxicology landscape. Chemicals Management Support for Chemicals Management team as required on regulatory compliance activities related to chemicals regulations (EU REACH and CLP, UK REACH, ChemO (CH), KKDIK and SEA (TR), etc.) Regulatory Affairs The position will also include from time-to-time ad hoc regulatory compliance and project support for all Ashland business units (Life Sciences, Personal Care, Specialty Additives) in the EMEA region. In order to be qualified for this role, you must possess the following: Training in toxicology, industrial hygiene or chemistry desired with minimum 5 years of relevant REACH experience ( especially REACH registration) within the chemical industry. Experience in the use of exposure assessment tools (such as ConsExpo, ECETOC TRA, ART, Stoffenmanager, BEAT etc). Experience in the preparation of safety assessments and expert reports for regulatory (REACH) Registration/Dossier Submissions, using tools like CHESAR for chemical safety assessments (CSAs) and chemical safety reports (CSRs). Experience in conducting data gap analyses and devising testing strategies to assess the safety of chemicals to human and environmental health. Experience with QSAR is highly desirable. Experience with SAP EHS module is a plus. Language skills: fluent in English and proficiency in at least one other European language is a plus. Fast learner with a flexible style and the ability to adjust to changing business priorities. Highly accountable: solution-, results- and action-oriented. Results driven and highly responsive Out of the box, innovative thinking Excellent verbal / written communication and interpersonal skills. Ability to interface with internal and external contacts at all levels. Excellent organizational and prioritization skills. Ability to build teams and work collaboratively with peers Self-starter with ability to think and act independently and to make sound recommendations and decisions. Good analytical and problem-solving skills. Willingness to travel In more than 100 countries, the people of Ashland LLC. (NYSE: ASH) provide the specialty chemicals, technologies and insights to help customers create new and improved products for today and sustainable solutions for tomorrow. Our chemistry is at work every day in a wide variety of markets and applications, including architectural coatings, automotive, construction, energy, personal care and pharmaceutical. Visit www.ashland.com to see the innovations we offer. At Ashland our vision is to be a leading, global specialty chemicals company whose inspired and engaged employees add value to all we touch. In fact our people, employees, customers and vendors define who we are. They are the driving force behind everything we do. Not only do we value our customers but we value our employees, and we work to offer them a dynamic and challenging environment. We hold ourselves to high standards at Ashland, and we value integrity and honesty. Ashland has a history of attracting the best people and keeping them. The reasons are simple: industry competitive salary and benefits, pay-for-performance incentive plans and a diverse work environment where employees feel challenged and valued. People come to Ashland and stay. As a growing Fortune 500 specialty chemicals company, we offer opportunities for development and advancement throughout our global organization. Our values define who we are and what we care about as a company. If you are looking for a relationship with a company instead of simply a job, this may be a great fit. Ashland is proud to be an Equal Opportunity Employer Minorities/Women/Veterans/Disabled/Gender Identity/Sexual Orientation. All qualified applicants will receive consideration for employment without regard to race, color, religion, sex, gender identity, sexual orientation, national origin, or protected veteran status and will not be discriminated against on the basis of disability. NOTE: We do not accept resumes from external staffing agencies or independent recruiters for any of our openings unless we have a signed recruiting agreement in place to fill a specific position. Show more Show less

Ashland India Private Ltd Are you the kind of person that is always thinking, sketching, seeking, and adjusting? Who needs to understand how things work and then figure out how they can work better? Are you a passionate, tenacious, solver who loves to work with others who share your drive? Are you positive, constructive, and ingenious? Are you always solving? Then we’d like to meet you and bet you’d like to meet us. Ashland has an exciting opportunity for a REACH Toxicologist to join our Ashland Ingredients business at our Poland, Warsaw site. This is a very visible, significant role within the Company and the R&D function. This position will report to Sr. Manager Regulatory Affairs EMEA. The responsibilities of the position include, but are not limited to, the following: 1. REACH (Registration, Authorisation, Restriction and Evaluation) compliance Gather and evaluate data for substances to be registered, identify data gaps and conduct read across assessments. Initiate and coordinate testing, or activities needed to address data gaps. Develop Exposure Scenarios for substances to be registered. Strategize to complete the Registration Dossier and submit to ECHA in a timely fashion, so that commercial REACH compliance needs are met. Update and carry out maintenance for continued compliance of already registered substances. Support responses to REACH questions from R&D, customers and commercial teams. 2. REACH Support Provide support for analysis of REACH restricted substances and Substances of Very High Concern (SVHCs), including safety assessments of viable alternatives for Ashland’s raw materials and products. Support the provision of exposure scenario annexes for extended safety data sheets. Represent and defend Ashland’s position in REACH registration consortia meetings. Manage REACH data sharing activities 3. Toxicology Consultation Provide support for hazard assessments of key chemicals. Conduct risk assessments for end uses. Provide written expert opinions. Provide technical support for toxicology-related R&D, commercial and customer responses. Develop and manage appropriate toxicological testing strategies; and support the coordination of non-REACH related testing. 4. External Representation Represent Ashland at and participate in selected industry (e.g. cefic) and/or technical associations. Participate in professional development to stay current and up to date with the quickly evolving regulatory and toxicology landscape. 5. Chemicals Management Support for Chemicals Management team as required on regulatory compliance activities related to chemicals regulations (EU REACH and CLP, UK REACH, ChemO (CH), KKDIK and SEA (TR), etc.) 6. Regulatory Affairs The position will also include from time-to-time ad hoc regulatory compliance and project support for all Ashland business units (Life Sciences, Personal Care, Specialty Additives) in the EMEA region. In order to be qualified for this role, you must possess the following: Training in toxicology, industrial hygiene or chemistry desired with minimum 5 years of relevant REACH experience ( especially REACH registration) within the chemical industry. Experience in the use of exposure assessment tools (such as ConsExpo, ECETOC TRA, ART, Stoffenmanager, BEAT etc). Experience in the preparation of safety assessments and expert reports for regulatory (REACH) Registration/Dossier Submissions, using tools like CHESAR for chemical safety assessments (CSAs) and chemical safety reports (CSRs). Experience in conducting data gap analyses and devising testing strategies to assess the safety of chemicals to human and environmental health. Experience with QSAR is highly desirable. Experience with SAP EHS module is a plus. Language skills: fluent in English and proficiency in at least one other European language is a plus. Fast learner with a flexible style and the ability to adjust to changing business priorities. Highly accountable: solution-, results- and action-oriented. Results driven and highly responsive Out of the box, innovative thinking Excellent verbal / written communication and interpersonal skills. Ability to interface with internal and external contacts at all levels. Excellent organizational and prioritization skills. Ability to build teams and work collaboratively with peers Self-starter with ability to think and act independently and to make sound recommendations and decisions. Good analytical and problem-solving skills. Willingness to travel In more than 100 countries, the people of Ashland LLC. (NYSE: ASH) provide the specialty chemicals, technologies and insights to help customers create new and improved products for today and sustainable solutions for tomorrow. Our chemistry is at work every day in a wide variety of markets and applications, including architectural coatings, automotive, construction, energy, personal care and pharmaceutical. Visit www.ashland.com to see the innovations we offer. At Ashland our vision is to be a leading, global specialty chemicals company whose inspired and engaged employees add value to all we touch. In fact our people, employees, customers and vendors define who we are. They are the driving force behind everything we do. Not only do we value our customers but we value our employees, and we work to offer them a dynamic and challenging environment. We hold ourselves to high standards at Ashland, and we value integrity and honesty. Ashland has a history of attracting the best people and keeping them. The reasons are simple: industry competitive salary and benefits, pay-for-performance incentive plans and a diverse work environment where employees feel challenged and valued. People come to Ashland and stay. As a growing Fortune 500 specialty chemicals company, we offer opportunities for development and advancement throughout our global organization. Our values define who we are and what we care about as a company. If you are looking for a relationship with a company instead of simply a job, this may be a great fit. Ashland is proud to be an Equal Opportunity Employer Minorities/Women/Veterans/Disabled/Gender Identity/Sexual Orientation. All qualified applicants will receive consideration for employment without regard to race, color, religion, sex, gender identity, sexual orientation, national origin, or protected veteran status and will not be discriminated against on the basis of disability. NOTE: We do not accept resumes from external staffing agencies or independent recruiters for any of our openings unless we have a signed recruiting agreement in place to fill a specific position.