Sereina Riniker

Molecular Biology · 2011–2018

A researcher in the Science corpus: 5 papers; trusts 14 researchers and is trusted by 21 researchers here, as inferred from the citation graph.

Subfields

• Molecular Biology — 42 citations into it; #2,792 of 17,773 by trust here, #8,182 by citations
• Computational Theory and Mathematics — 34 citations into it; #1,527 of 12,182 by trust here, #1,890 by citations
• Computational Chemistry & Drug Discovery — 23 citations into it
• Atomic and Molecular Physics, and Optics — 18 citations into it
• Materials Chemistry — 16 citations into it; #2,059 of 11,513 by trust here, #6,536 by citations
• Evaluation & Benchmarks — 7 citations into it
• Artificial Intelligence — 6 citations into it
• Spectroscopy — 6 citations into it

Whom Sereina Riniker trusts overall

Their strongest outbound trust, strongest first, inferred from their citations.

1. Anthony Nicholls
2. John J. Irwin
3. P. Gedeck
4. M. Sastry
5. Knut Baumann
6. Anna Gaulton
7. Brian K. Shoichet
8. Robert P. Sheridan
9. Andreas Bender
10. John D. Holliday

Who trusts Sereina Riniker overall

1. Steven M. Kearnes
2. Minkai Xu
3. Shitong Luo
4. Petr Skoda
5. Noel M. O'Boyle
6. Octavian-Eugen Ganea
7. Vijay S. Pande
8. Alice Capecchi
9. Chence Shi
10. Clemens Isert

Papers from Sereina Riniker's perspective

Ordered by how strongly the researchers Sereina Riniker trusts endorse each paper. Same corpus, a different order for every researcher.

1. Evaluating Virtual Screening Methods: Good and Bad Metrics for the "Early Recognition" Problem
2. ChEMBL: a large-scale bioactivity database for drug discovery
3. The properties of known drugs. 1. Molecular frameworks.
4. Recommendations for evaluation of computational methods
5. Comparison of Topological, Shape, and Docking Methods in Virtual Screening (Journal of Chemical Information and Modeling)
6. Dictionary of protein secondary structure: Pattern recognition of hydrogen‐bonded and geometrical features
7. Molecular similarity: a key technique in molecular informatics. (Organic and biomolecular chemistry)
8. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
9. A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force‐field parameter sets 53A5 and 53A6 (Journal of Computational Chemistry)
10. Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes

Their papers

• Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation (2015) — 682 citations
• Open-source platform to benchmark fingerprints for ligand-based virtual screening (2013) — 320 citations
• Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing (2013) — 46 citations
• Definition and testing of the GROMOS force-field versions 54A7 and 54B7 (2011) — 2,340 citations
• Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations (2018) — 143 citations