Marc Nicklaus

Marc C. Nicklaus, Ph.D.

  • Center for Cancer Research
  • National Cancer Institute
Chemical Biology Laboratory


Dr. Nicklaus pioneered work on making large small-molecule databases and related chemoinformatics tools available to the scientific public on the CADD Group’s web server. He also pioneered the analysis of conformational energies of small molecule ligands bound to proteins. As Head of the CADD Group, he oversees the group’s research program in chemoinformatics, fundamentals of protein-ligand interactions, and in silico screening for targets of high interest to NCI. He makes the latter resources available in collaborative projects to improve NCI’s efforts in hit identification and drug design.

Areas of Expertise

Small Molecule Databases
Protein-Ligand Interactions
Quantitative Structure-Activity Relationships


Selected Key Publications

Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2.

Dhaked DK, Ihlenfeldt WD, Patel H, Delannée V, Nicklaus MC
J Chem Inf Model.. 60(3): 1253-1275, 2020. [ Journal Article ]

AntiHIV-Pred: web-resource for in silico prediction of anti-HIV/AIDS activity.

Stolbov L, Druzhilovskiy D, Rudik A, Filimonov D, Poroikov V, Nicklaus M
Bioinformatics. 36(3): 978-979, 2020. [ Journal Article ]

PDB ligand conformational energies calculated quantum-mechanically.

Sitzmann M, Weidlich IE, Filippov IV, Liao C, Peach ML, Ihlenfeldt WD, Karki RG, Borodina YV, Cachau RE, Nicklaus MC
J Chem Inf Model.. 52(3): 739-756, 2012. [ Journal Article ]

SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules

Patel H, Ihlenfeldt WD, Judson PN, Moroz YS, Pevzner Y, Peach ML, Delannée V, Tarasova NI, Nicklaus MC
Sci Data. 7(1): 2020. [ Journal Article ]

The upcoming subatomic resolution revolution

Cachau RE, Zhu J, Nicklaus MC.
Curr Opin Struct Biol. 58: 53-58, 2019. [ Journal Article ]

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