2026
AlphaFold-RandomWalk and AlphaFold-Ensemble: Sampling Alternative Protein Conformations with Perturbed Versions of AlphaFold
Taneja I, Llanos MA, Fernández-Quintero ML, Loeffler JR, Holcomb M, Ward AB, Forli S
Journal of Chemical Information and Modeling
2025
Meeko: Molecule Parametrization and Software Interoperability for Docking and Beyond
Santos-Martins D, He Y, Eberhardt J, Sharma P, Bruciaferri N, Holcomb M, Llanos MA, Hansel-Harris A, Barkdull AP, Tillack AF, Bianco G, Paulsen M-L, Mato J, Taneja I, Forli S
Journal of Chemical Information and Modeling
Structural insights into IMP2 dimerization and RNA binding
Zorc SA, Munoz-Tello P, O’Leary T, Yu X, Karadi Giridhar MN, Hondros AD, Hansel-Harris A, Forli S, Griffin PR, Kojetin DJ, Roy RN, Janiszewska M
Journal of Structural Biology
Structure-guided discovery of Otopetrin 1 inhibitors reveals druggable binding sites at the intrasubunit interface
Burendei B, Kaplan JP, Orellana GM, Liman ER, Forli S, Ward AB
Nature Communications
Design principles of the common Gly-X6-Gly membrane protein building block
Golden K, Avarvarei C, Anderson CT, Holcomb M, Tang W, Dai X, Zhang M, Mailie CA, Sanchez BB, Chen JS, Forli S, Mravic M
Proceedings of the National Academy of Sciences
Inactivation of peptidoglycan remodeling promotes antibiotic susceptibility in vancomycin-resistant Enterococcus faecium
Fam KT, Chodisetti PK, Wang Z, Homer JA, Smedley CJ, Kitamura S, Silva B, Xiong Y, Hansel-Harris A, Holcomb M
bioRxiv
Structure-based rational design of covalent probes
Holcomb M, Llanos M, Hansel-Harris A, Forli S
Communications Chemistry
Sulfoxide-diazirine (SODA) as a Cleavable Photoaffinity Group To Enable the Identification of Photolabeled Modification Sites via LC–MS3
Chen S, Sanner MF, Gracias Leone D-L, Loroch S, Forli S, Verhelst SH
Analytical chemistry
Post-Translational Modifications Remodel Proteome-Wide Ligandability
Li W, Wei Q, Governa P, Llanos M, Chiu T-Y, Wozniak JM, Jadhav AM, Gathmann C, Cravatt J, Dongre A
bioRxiv
De novo-designed pMHC binders facilitate T cell–mediated cytotoxicity toward cancer cells
Johansen KH, Wolff DS, Scapolo B, Fernández-Quintero ML, Risager Christensen C, Loeffler JR, Rivera-de-Torre E, Overath MD, Kjærgaard Munk K, Morell O
Science
Microbiota-derived secondary bile acids promote STING activation and antitumor activity
Yang X, Zhang X, Li W, Gharpure A, Hansel-Harris A, Tillack AF, Wu C, Hsieh Y-Z, Sulpizio A, Dikiy S
bioRxiv
A quantitative analysis of ligand binding at the protein-lipid bilayer interface
Barkdull AP, Holcomb M, Forli S
Communications Chemistry
An mRNA Display Approach for Covalent Targeting of a Staphylococcus aureus Virulence Factor
Wang S, Woods EC, Jo J, Zhu J, Hansel-Harris A, Holcomb M, Llanos M, Pedowitz NJ, Upadhyay T, Bennett J
Journal of the American Chemical Society
Docking guidance with experimental ligand structural density improves docking pose prediction and virtual screening performance
Hansel-Harris AT, Tillack AF, Santos-Martins D, Holcomb M, Forli S
Protein Science
The conformational landscape of human transthyretin revealed by cryo-EM
Basanta B, Nugroho K, Yan NL, Kline GM, Powers ET, Tsai FJ, Wu M, Hansel-Harris A, Chen JS, Forli S
Nature structural & molecular biology
IP6, PF74 affect HIV-1 capsid stability through modulation of hexamer-hexamer tilt angle preference
Garza CM, Holcomb M, Santos-Martins D, Torbett BE, Forli S
Biophysical Journal
CIAA: Integrated Proteomics and Structural Modeling for Understanding Cysteine Reactivity with Iodoacetamide Alkyne
Boatner LM, Eberhardt J, Shikwana F, Holcomb M, Lee P, Houk KN, Forli S, Backus KM
ACS Chemical Biology
Architecting Tensor Core-Based Reductions for Irregular Molecular Docking Kernels
Solis-Vasquez L, Tillack AF, Santos-Martins D, Koch A, Forli S
2024
CosolvKit: a Versatile Tool for Cosolvent MD Preparation and Analysis
Bruciaferri N, Eberhardt J, Llanos MA, Loeffler JR, Holcomb M, Fernandez-Quintero ML, Santos-Martins D, Ward AB, Forli S
Journal of Chemical Information and Modeling
Assessing AF2’s ability to predict structural ensembles of proteins
Riccabona JR, Spoendlin FC, Fischer A-LM, Loeffler JR, Quoika PK, Jenkins TP, Ferguson JA, Smorodina E, Laustsen AH, Greiff V, Forli S, Ward AB, Deane CM, Fernández-Quintero ML
Structure
Enhanced mapping of small-molecule binding sites in cells
Wozniak JM, Li W, Governa P, Chen L-Y, Jadhav A, Dongre A, Forli S, Parker CG
Nature Chemical Biology
Synergy of machine learning and density functional theory calculations for predicting experimental Lewis base affinity and Lewis polybase binding atoms
Huynh H, Le K, Vu L, Nguyen T, Holcomb M, Forli S, Phan H
Journal of Computational Chemistry
The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics
Fischer A-LM, Tichy A, Kokot J, Hoerschinger VJ, Wild RF, Riccabona JR, Loeffler JR, Waibl F, Quoika PK, Gschwandtner P, Forli S, Ward AB, Liedl KR, Zacharias M, Fernández-Quintero ML
Journal of Chemical Theory and Computation
Consensus screening for a challenging target: the quest for P-glycoprotein inhibitors
Governa P, Biagi M, Manetti F, Forli S
RSC Medicinal Chemistry
2023
Reactive Docking: A Computational Method for High-Throughput Virtual Screenings of Reactive Species
Bianco G, Holcomb M, Santos-Martins D, Tillack A, Hansel-Harris A, Forli S
Journal of Chemical Information and Modeling
WaterKit: Thermodynamic Profiling of Protein Hydration Sites
Eberhardt J, Forli S
Journal of Chemical Theory and Computation
Richard Lerner’s Bioinspiration: Biomolecular Visualization and Modeling at Scripps Research
Olson AJ, Sanner MF, Goodsell DS, Forli S
Israel Journal of Chemistry
Stretching Peptides to Generate Small Molecule β-Strand Mimics
Adams ZC, Silvestri AP, Chiorean S, Flood DT, Balo BP, Shi Y, Holcomb M, Walsh SI, Maillie CA, Pierens GK, Forli S, Rosengren KJ, Dawson PE
ACS Central Science
Ringtail: A Python Tool for Efficient Management and Storage of Virtual Screening Results
Hansel-Harris AT, Santos-Martins D, Bruciaferri N, Tillack AF, Holcomb M, Forli S
Journal of Chemical Information and Modeling
Orphan receptor GPR158 serves as a metabotropic glycine receptor: mGlyR
Laboute T, Zucca S, Holcomb M, Patil DN, Garza C, Wheatley BA, Roy RN, Forli S, Martemyanov KA
Science
2022
Evaluation of AlphaFold2 structures as docking targets
Holcomb M, Chang Y-T, Goodsell DS, Forli S
Protein Science
Performance evaluation of flexible macrocycle docking in AutoDock
Holcomb M, Santos-Martins D, Tillack AF, Forli S
QRB Discovery
Diversity oriented clicking delivers β-substituted alkenyl sulfonyl fluorides as covalent human neutrophil elastase inhibitors
Cheng Y, Li G, Smedley CJ, Giel M-C, Kitamura S, Woehl JL, Bianco G, Forli S, Homer JA, Cappiello JR, Wolan DW, Moses JE, Sharpless KB
Proceedings of the National Academy of Sciences
Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking
Solis-Vasquez L, Tillack AF, Santos-Martins D, Koch A, LeGrand S, Forli S
Parallel Computing
Structure-based virtual screening workflow to identify antivirals targeting HIV-1 capsid
Sun Q, Biswas A, Vijayan RSK, Craveur P, Forli S, Olson AJ, Castaner AE, Kirby KA, Sarafianos SG, Deng N, Levy R
Journal of Computer-Aided Molecular Design
2021
AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
Eberhardt J, Santos-Martins D, Tillack AF, Forli S
Journal of Chemical Information and Modeling
Improving Docking Power for Short Peptides Using Random Forest
Sanner MF, Dieguez L, Forli S, Lis E
Journal of Chemical Information and Modeling
Discovery of Potent Coumarin-Based Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains Using Structure-Based Design
Yan NL, Santos-Martins D, Nair R, Chu A, Wilson IA, Johnson KA, Forli S, Morgan GJ, Petrassi HM, Kelly JW
Journal of Medicinal Chemistry
Biased Docking for Protein–Ligand Pose Prediction
Arcon JP, Turjanski AG, Martí MA, Forli S
Protein-Ligand Interactions and Drug Design
Accelerating AutoDock4 with GPUs and Gradient-Based Local Search
Santos-Martins D, Solis-Vasquez L, Tillack AF, Sanner MF, Koch A, Forli S
Journal of Chemical Theory and Computation
2020
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
Acharya A, Agarwal R, Baker MB, Baudry J, Bhowmik D, Boehm S, Byler KG, Chen SY, Coates L, Cooper CJ, Demerdash O, Daidone I, Eblen JD, Ellingson S, Forli S, Glaser J, Gumbart JC, Gunnels J, Hernandez O, Irle S, Kneller DW, Kovalevsky A, Larkin J, Lawrence TJ, LeGrand S, Liu SH, Mitchell JC, Park G, Parks JM, Pavlova A, Petridis L, Poole D, Pouchard L, Ramanathan A, Rogers DM, Santos-Martins D, Scheinberg A, Sedova A, Shen Y, Smith JC, Smith MD, Soto C, Tsaris A, Thavappiragasam M, Tillack AF, Vermaas JV, Vuong VQ, Yin J, Yoo S, Zahran M, Zanetti-Polzi L
Journal of Chemical Information and Modeling
Structure, lipid scrambling activity and role in autophagosome formation of ATG9A
Maeda S, Yamamoto H, Kinch LN, Garza CM, Takahashi S, Otomo C, Grishin NV, Forli S, Mizushima N, Otomo T
Nature Structural & Molecular Biology
A Strain-Specific Inhibitor of Receptor-Bound HIV-1 Targets a Pocket near the Fusion Peptide
Ozorowski G, Torres JL, Santos-Martins D, Forli S, Ward AB
Cell Reports
Selective and Effective: Current Progress in Computational Structure-Based Drug Discovery of Targeted Covalent Inhibitors
Bianco G, Goodsell DS, Forli S
Trends in Pharmacological Sciences
Synthetic, Mechanistic, and Biological Interrogation of Ginkgo biloba Chemical Space En Route to (−)-Bilobalide
Demoret RM, Baker MA, Ohtawa M, Chen S, Lam CC, Khom S, Roberto M, Forli S, Houk KN, Shenvi RA
Journal of the American Chemical Society
Discovery of small-molecule enzyme activators by activity-based protein profiling
Kok BP, Ghimire S, Kim W, Chatterjee S, Johns T, Kitamura S, Eberhardt J, Ogasawara D, Xu J, Sukiasyan A, Kim SM, Godio C, Bittencourt JM, Cameron M, Galmozzi A, Forli S, Wolan DW, Cravatt BF, Boger DL, Saez E
Nature Chemical Biology
The AutoDock suite at 30
Goodsell DS, Sanner MF, Olson AJ, Forli S
Protein Science
Structural basis for the stabilization of amyloidogenic immunoglobulin light chains by hydantoins
Yan NL, Santos-Martins D, Rennella E, Sanchez BB, Chen JS, Kay LE, Wilson IA, Morgan GJ, Forli S, Kelly JW
Bioorganic & Medicinal Chemistry Letters
An Activity-Guided Map of Electrophile-Cysteine Interactions in Primary Human T Cells
Vinogradova EV, Zhang X, Remillard D, Lazar DC, Suciu RM, Wang Y, Bianco G, Yamashita Y, Crowley VM, Schafroth MA, Yokoyama M, Konrad DB, Lum KM, Simon GM, Kemper EK, Lazear MR, Yin S, Blewett MM, Dix MM, Nguyen N, Shokhirev MN, Chin EN, Lairson LL, Melillo B, Schreiber SL, Forli S, Teijaro JR, Cravatt BF
Cell
Initial Analysis of the Arylomycin D Antibiotics
Tan YX, Peters DS, Walsh SI, Holcomb M, Santos-Martins D, Forli S, Romesberg FE
Journal of Natural Products
Charting Hydrogen Bond Anisotropy
Santos-Martins D, Forli S
Journal of Chemical Theory and Computation
Art and Science of the Cellular Mesoscale
Goodsell DS, Olson AJ, Forli S
Trends in Biochemical Sciences
Integrative X-ray Structure and Molecular Modeling for the Rationalization of Procaspase-8 Inhibitor Potency and Selectivity
Xu JH, Eberhardt J, Hill-Payne B, González-Páez GE, Castellón JO, Cravatt BF, Forli S, Wolan DW, Backus KM
ACS Chemical Biology
Structural basis for strand-transfer inhibitor binding to HIV intasomes
Passos DO, Li M, Jóźwik IK, Zhao XZ, Santos-Martins D, Yang R, Smith SJ, Jeon Y, Forli S, Hughes SH, Burke TR, Craigie R, Lyumkis D
Science
2019
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4
El Khoury L, Santos-Martins D, Sasmal S, Eberhardt J, Bianco G, Ambrosio FA, Solis-Vasquez L, Koch A, Forli S, Mobley DL
Journal of Computer-Aided Molecular Design
D3R Grand Challenge 4: prospective pose prediction of BACE1 ligands with AutoDock-GPU
Santos-Martins D, Eberhardt J, Bianco G, Solis-Vasquez L, Ambrosio FA, Koch A, Forli S
Journal of Computer-Aided Molecular Design
Expedited mapping of the ligandable proteome using fully functionalized enantiomeric probe pairs
Wang Y, Dix MM, Bianco G, Remsberg JR, Lee H-Y, Kalocsay M, Gygi SP, Forli S, Vite G, Lawrence RM, Parker CG, Cravatt BF
Nature Chemistry
SuFEx-enabled, agnostic discovery of covalent inhibitors of human neutrophil elastase
Zheng Q, Woehl JL, Kitamura S, Santos-Martins D, Smedley CJ, Li G, Forli S, Moses JE, Wolan DW, Sharpless KB
Proceedings of the National Academy of Sciences
AutoGridFR: Improvements on AutoDock Affinity Maps and Associated Software Tools
Zhang Y, Forli S, Omelchenko A, Sanner MF
Journal of Computational Chemistry
Integrative modeling of the HIV-1 ribonucleoprotein complex
Goodsell DS, Jewett A, Olson AJ, Forli S
PLOS Computational Biology
Novel Intersubunit Interaction Critical for HIV-1 Core Assembly Defines a Potentially Targetable Inhibitor Binding Pocket
Craveur P, Gres AT, Kirby KA, Liu D, Hammond JA, Deng Y, Forli S, Goodsell DS, Williamson JR, Sarafianos SG, Olson AJ
mBio
AutoDock Bias: improving binding mode prediction and virtual screening using known protein–ligand interactions
Arcon JP, Modenutti CP, Avendaño D, Lopez ED, Defelipe LA, Ambrosio FA, Turjanski AG, Forli S, Marti MA
Bioinformatics
Structural Basis of Altered Potency and Efficacy Displayed by a Major in Vivo Metabolite of the Antidiabetic PPARγ Drug Pioglitazone
Mosure SA, Shang J, Eberhardt J, Brust R, Zheng J, Griffin PR, Forli S, Kojetin DJ
Journal of Medicinal Chemistry
2018
Humanized GPIbα–von Willebrand factor interaction in the mouse
Kanaji S, Orje JN, Kanaji T, Kamikubo Y, Morodomi Y, Chen Y, Zarpellon A, Eberhardt J, Forli S, Fahs SA, Sood R, Haberichter SL, Montgomery RR, Ruggeri ZM
Blood Advances
Flap-site Fragment Restores Back Wild-type Behaviour in Resistant Form of HIV Protease
Luchi A, Angelina E, Bogado L, Forli S, Olson A, Peruchena N
Molecular Informatics
“Inverse Drug Discovery” Strategy To Identify Proteins That Are Targeted by Latent Electrophiles As Exemplified by Aryl Fluorosulfates
Mortenson DE, Brighty GJ, Plate L, Bare G, Chen W, Li S, Wang H, Cravatt BF, Forli S, Powers ET, Sharpless KB, Wilson IA, Kelly JW
Journal of the American Chemical Society
2017
Global profiling of lysine reactivity and ligandability in the human proteome
Hacker SM, Backus KM, Lazear MR, Forli S, Correia BE, Cravatt BF
Nature Chemistry
2016
A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain
Patel D, Antwi J, Koneru PC, Serrao E, Forli S, Kessl JJ, Feng L, Deng N, Levy RM, Fuchs JR, Olson AJ, Engelman AN, Bauman JD, Kvaratskhelia M, Arnold E
Journal of Biological Chemistry
Fragment-Based Analysis of Ligand Dockings Improves Classification of Actives
Belew RK, Forli S, Goodsell DS, O’Donnell TJ, Olson AJ
Journal of Chemical Information and Modeling
Directional Phosphorylation and Nuclear Transport of the Splicing Factor SRSF1 Is Regulated by an RNA Recognition Motif
Serrano P, Aubol BE, Keshwani MM, Forli S, Ma C-T, Dutta SK, Geralt M, Wüthrich K, Adams JA
Journal of Molecular Biology
Proteome-wide covalent ligand discovery in native biological systems
Backus KM, Correia BE, Lum KM, Forli S, Horning BD, González-Páez GE, Chatterjee S, Lanning BR, Teijaro JR, Olson AJ, Wolan DW, Cravatt BF
Nature
Natural Product Anacardic Acid from Cashew Nut Shells Stimulates Neutrophil Extracellular Trap Production and Bactericidal Activity
Hollands A, Corriden R, Gysler G, Dahesh S, Olson J, Raza Ali S, Kunkel MT, Lin AE, Forli S, Newton AC, Kumar GB, Nair BG, Perry JJP, Nizet V
Journal of Biological Chemistry
Computational protein–ligand docking and virtual drug screening with the AutoDock suite
Forli S, Huey R, Pique ME, Sanner MF, Goodsell DS, Olson AJ
Nature Protocols
Targeting Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MAPKAPK2, MK2): Medicinal Chemistry Efforts To Lead Small Molecule Inhibitors to Clinical Trials
Fiore M, Forli S, Manetti F
Journal of Medicinal Chemistry
2015
AutoDockFR: Advances in Protein-Ligand Docking with Explicitly Specified Binding Site Flexibility
Ravindranath PA, Forli S, Goodsell DS, Olson AJ, Sanner MF
PLOS Computational Biology
Charting a Path to Success in Virtual Screening
Forli S
Molecules
Covalent docking using autodock: Two-point attractor and flexible side chain methods
Bianco G, Forli S, Goodsell DS, Olson AJ
Protein Science
A Virtual Screen Discovers Novel, Fragment-Sized Inhibitors of Mycobacterium tuberculosis InhA
Perryman AL, Yu W, Wang X, Ekins S, Forli S, Li S-G, Freundlich JS, Tonge PJ, Olson AJ
Journal of Chemical Information and Modeling
Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease
Deng N, Forli S, He P, Perryman A, Wickstrom L, Vijayan RSK, Tiefenbrunn T, Stout D, Gallicchio E, Olson AJ, Levy RM
The Journal of Physical Chemistry B
Computational Challenges of Structure-Based Approaches Applied to HIV
Forli S, Olson AJ
Current Topics in Microbiology and Immunology
Postdoctoral, Graduate and Undergraduate
2014
Identification of a Novel Drug Lead That Inhibits HCV Infection and Cell-to-Cell Transmission by Targeting the HCV E2 Glycoprotein
Al Olaby RR, Cocquerel L, Zemla A, Saas L, Dubuisson J, Vielmetter J, Marcotrigiano J, Khan AG, Catalan FV, Perryman AL, Freundlich JS, Forli S, Levy S, Balhorn R, Azzazy HM
PLOS ONE
3D molecular models of whole HIV-1 virions generated with cellPACK
Johnson GT, Goodsell DS, Autin L, Forli S, Sanner MF, Olson AJ
Faraday Discussions
AutoDock4Zn: An Improved AutoDock Force Field for Small-Molecule Docking to Zinc Metalloproteins
Santos-Martins D, Forli S, Ramos MJ, Olson AJ
Journal of Chemical Information and Modeling
Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge
Gallicchio E, Deng N, He P, Wickstrom L, Perryman AL, Santiago DN, Forli S, Olson AJ, Levy RM
Journal of Computer-Aided Molecular Design
Blind prediction of HIV integrase binding from the SAMPL4 challenge
Mobley DL, Liu S, Lim NM, Wymer KL, Perryman AL, Forli S, Deng N, Su J, Branson K, Olson AJ
Journal of Computer-Aided Molecular Design
Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein–ligand binding challenge
Perryman AL, Santiago DN, Forli S, Santos-Martins D, Olson AJ
Journal of Computer-Aided Molecular Design
Epothilones: From Discovery to Clinical Trials
Forli S
Current Topics in Medicinal Chemistry
2013
Crystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease
Tiefenbrunn T, Forli S, Happer M, Gonzalez A, Tsai Y, Soltis M, Elder JH, Olson AJ, Stout CD
Chemical Biology & Drug Design
Small Molecule Regulation of Protein Conformation by Binding in the Flap of HIV Protease
Tiefenbrunn T, Forli S, Baksh MM, Chang MW, Happer M, Lin Y-C, Perryman AL, Rhee J-K, Torbett BE, Olson AJ, Elder JH, Finn MG, Stout CD
ACS Chemical Biology
2012
A Force Field with Discrete Displaceable Waters and Desolvation Entropy for Hydrated Ligand Docking
Forli S, Olson AJ
Journal of Medicinal Chemistry
Cyclin-dependent kinases 5 template: Useful for virtual screening
Pitchuanchom S, Boonyarat C, Forli S, Olson AJ, Yenjai C
Computers in Biology and Medicine
2011
N-Linked Peptidoresorc[4]arene-Based Receptors as Noncompetitive Inhibitors for α-Chymotrypsin
D’Acquarica I, Cerreto A, Delle Monache G, Subrizi F, Boffi A, Tafi A, Forli S, Botta B
The Journal of Organic Chemistry
2010
Virtual screening with AutoDock: theory and practice
Cosconati S, Stefano F, L. PA, Rodney H, S. GD, and Olson AJ
Expert Opinion on Drug Discovery
A Dynamic Model of HIV Integrase Inhibition and Drug Resistance
Perryman AL, Forli S, Morris GM, Burt C, Cheng Y, Palmer MJ, Whitby K, McCammon JA, Phillips C, Olson AJ
Journal of Molecular Biology
Novel Ester and Acid Derivatives of the 1,5-Diarylpyrrole Scaffold as Anti-Inflammatory and Analgesic Agents. Synthesis and in Vitro and in Vivo Biological Evaluation
Biava M, Porretta GC, Poce G, Battilocchio C, Manetti F, Botta M, Forli S, Sautebin L, Rossi A, Pergola C, Ghelardini C, Galeotti N, Makovec F, Giordani A, Anzellotti P, Patrignani P, Anzini M
Journal of Medicinal Chemistry
2009
Evaluation of Novel Epothilone Analogues by means of a Common Pharmacophore and a QSAR Pseudoreceptor Model for Taxanes and Epothilones
Forli S, Manetti F, Altmann K-H, Botta M
ChemMedChem
2008
Molecular Modeling Approaches to Study the Binding Mode on Tubulin of Microtubule Destabilizing and Stabilizing Agents
Botta M, Forli S, Magnani M, Manetti F
Topics in Current Chemistry
Synthesis, in vitro, and in vivo biological evaluation and molecular docking simulations of chiral alcohol and ether derivatives of the 1,5-diarylpyrrole scaffold as novel anti-inflammatory and analgesic agents
Biava M, Porretta GC, Poce G, Supino S, Manetti F, Forli S, Botta M, Sautebin L, Rossi A, Pergola C, Ghelardini C, Norcini M, Makovec F, Giordani A, Anzellotti P, Cirilli R, Ferretti R, Gallinella B, Torre FL, Anzini M, Patrignani P
Bioorganic & Medicinal Chemistry
2007
Cyclooxygenase-2 Inhibitors. 1,5-Diarylpyrrol-3-acetic Esters with Enhanced Inhibitory Activity toward Cyclooxygenase-2 and Improved Cyclooxygenase-2/Cyclooxygenase-1 Selectivity
Biava M, Porretta GC, Poce G, Supino S, Forli S, Rovini M, Cappelli A, Manetti F, Botta M, Sautebin L, Rossi A, Pergola C, Ghelardini C, Vivoli E, Makovec F, Anzellotti P, Patrignani P, Anzini M
Journal of Medicinal Chemistry
Lennard-Jones Potential and Dummy Atom Settings to Overcome the AUTODOCK Limitation in Treating Flexible Ring Systems
Forli S, Botta M
Journal of Chemical Information and Modeling
2006
A Combination of Docking/Dynamics Simulations and Pharmacophoric Modeling To Discover New Dual c-Src/Abl Kinase Inhibitors
Manetti F, Locatelli GA, Maga G, Schenone S, Modugno M, Forli S, Corelli F, Botta M
Journal of Medicinal Chemistry
2003
3D QSAR studies of the interaction between β-tubulin and microtubule stabilizing antimitotic agents (MSAA). A combined pharmacophore generation and pseudoreceptor modeling approach applied to taxanes and epothilones
Manetti F, Forli S, Maccari L, Corelli F, Botta M
Il Farmaco
