Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization von Cavasotto, Claudio N.

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Has Artificial Intelligence Impacted Drug Discovery? von Patronov, Atanas, Papadopoulos, Kostas, Engkvist, Ola

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Applications of Artificial Intelligence in Drug Design: Opportunities and Challenges von Thomas, Morgan, Boardman, Andrew, Garcia-Ortegon, Miguel, Yang, Hongbin, de Graaf, Chris, Bender, Andreas

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High Performance Computing for Drug Discovery and Biomedicine von Heifetz, Alexander

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Molecular Docking Using Quantum Mechanical-Based Methods von Aucar, M. Gabriela, Cavasotto, Claudio N.

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Artificial Intelligence, Machine Learning, and Deep Learning in Real-Life Drug Design Cases von Muller, Christophe, Rabal, Obdulia, Diaz Gonzalez, Constantino

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Artificial Intelligence in Drug Safety and Metabolism von Smith, Graham F.

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The Future of Drug Development with Quantum Computing von Bonde, Bhushan, Patil, Pratik, Choubey, Bhaskar

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Conformational Searching with Quantum Mechanics von Habgood, Matthew, James, Tim, Heifetz, Alexander

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Design and SAR Analysis of Covalent Inhibitors Driven by Hybrid QM/MM Simulations von Lodola, Alessio, Callegari, Donatella, Scalvini, Laura, Rivara, Silvia, Mor, Marco

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Fighting COVID-19 with Artificial Intelligence von Monteleone, Stefania, Kellici, Tahsin F., Southey, Michelle, Bodkin, Michael J., Heifetz, Alexander

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The disperser dilemma in cooperatively breeding birds von Heifetz, Aviad

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Current and Future Challenges in Modern Drug Discovery von Tautermann, Christofer S.

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User-Friendly Quantum Mechanics: Applications for Drug Discovery von Kotev, Martin, Sarrat, Laurie, Gonzalez, Constantino Diaz

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Underappreciated Chemical Interactions in Protein–Ligand Complexes von Anighoro, Andrew

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Artificial Intelligence in Compound Design von Grebner, Christoph, Matter, Hans, Hessler, Gerhard

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Guiding Medicinal Chemistry with Fragment Molecular Orbital (FMO) Method von Heifetz, Alexander, James, Tim, Southey, Michelle, Bodkin, Mike J., Bromidge, Steven

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Taking Water into Account with the Fragment Molecular Orbital Method von Okiyama, Yoshio, Fukuzawa, Kaori, Komeiji, Yuto, Tanaka, Shigenori

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Accurate Scoring in Seconds with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods von Morao, Inaki, Heifetz, Alexander, Fedorov, Dmitri G.

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The non-dismal science of intergenerational affective interactions von Heifetz, Aviad

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